Molecular Details

DICL_CP_0337663 - (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0337663

PubChem CID

43815

Molecular Formula

C₁₉H₂₀FNO₃

Molecular Weight

329.371 g/mol

Synonyms/Alias

[paroxetine; 61869-08-7; Paxil; Frosinor; Casbol; Motivan; PaxPar; Paxil CR; Paxetil; Paroxetina; Paroxetinum; Seroxat; Aropax; Paroxetinum [INN-Latin]; Paroxetina [INN-Spanish]; BRL 29060; Arketis; B...[paroxetine; 61869-08-7; Paxil; Frosinor; Casbol; Motivan; PaxPar; Paxil CR; Paxetil; Paroxetina; Paroxetinum; Seroxat; Aropax; Paroxetinum [INN-Latin]; Paroxetina [INN-Spanish]; BRL 29060; Arketis; Besitram; Daparox; Oxetine; Parogen; Xetanor; Arotin; (-)-Paroxetine; FG 7051; FG-7051; (3s;4r)-3-((benzo[d][1;3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine; BRL-29060; (-)3s;4r-paroxetine; (-)-(3S;4R)-4-(p-Fluorophenyl)-3-((3;4-(methylenedioxy)phenoxy)methyl)piperidine; (3S;4R)-3-(1;3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine; (3S;4R)-3-[(1;3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine; UNII-41VRH5220H; CHEBI:7936; (+/-)-Paroxetine; DTXSID3023425; 41VRH5220H; Piperidine; 3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-; (3S;4R)-; Paroxetine; (+/-)-; CHEMBL490; Paroxetine; trans-(+/-)-; (-)-(3S;4R)-4-(p-Fluorophenyl)-3-((3;4-methylenedioxy)phenoxy)methyl)piperidine; Piperidine; 3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-; (3S-trans)-; 32Q7TW8BX7; DTXCID703425; HSDB 7175; (3S-trans)-3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine; Paroxetinum (INN-Latin); Paroxetina (INN-Spanish); (3S;4R)-3-[(2H-1;3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine; PAROXETINE (MART.); PAROXETINE [MART.]; 110429-35-1; Paroxetine (TN); 130855-15-1; Paroxetine [USAN:INN:BAN]; CHEMBL1708; (-)-TRANS-4-(P-FLUOROPHENYL)-3-((3;4-(METHYLENEDIOXY)PHENOXY)METHYL)PIPERIDINE; (3S;4R)-3-((1;3-BENZODIOXOL-5-YLOXY)METHYL)-4-(4-FLUOROPHENYL)PIPERIDINE; Piperidine; 3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-; (3R;4S)-rel-; Piperidine; 3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-; trans-; Piperidine; 3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-; trans-(+/-)-; Piperidine; 3-[(1;3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-;(3S;4R)-; Rel-(3R;4S)-3-((1;3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine; PAROXETINE HCL HEMIHYDRATE; CAS-61869-08-7; Paroxetine (USP/INN); 3h-paroxetine; Paroxetine.HCl; piperidine; 3-[(1;3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-; (3S;4R)-; Piperidine; 3-[(1;3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-; (3S-trans)-; NCGC00182968-01; 8PR; Paroxetinum (Latin); NNC-20-7051; Spectrum_001752; PAROXETINE [MI]; SpecPlus_000788; PAROXETINE [INN]; Prestwick3_000851; Spectrum5_001665; PAROXETINE [USAN]; PAROXETINE [VANDF]; PAROXETINE [WHO-DD]; UNII-32Q7TW8BX7; SCHEMBL27799; BSPBio_000861; KBioSS_002232; BIDD:GT0673; DivK1c_006884; BPBio1_000949; GTPL4790; BDBM22416; KBio1_001828; KBio2_002232; KBio2_004800; KBio2_007368; N06AB05; HMS2090H05; Tox21_113123; BDBM50331515; (-)-trans-4-(4-Fluorophenyl)-3-(3;4-methylenedioxyphenoxymethyl)piperidine; AKOS015888636; Tox21_113123_1; AC-8185; DB00715; SDCCGSBI-0051908.P003; (-)-trans-4-(p-fluorophenyl)-3-[[3;4-(methylenedioxy)phenoxy]methyl]-piperidine; (3S-trans)-3-[(1;3-Benzodioxol-5-yl-oxy)methyl]-4-(4-fluorophenyl)piperidine; NCGC00025355-02; NCGC00025355-03; NCGC00025355-04; NCGC00025355-05; NCGC00025355-06; NCGC00025355-07; NCGC00025355-08; NCGC00025355-09; NCGC00025355-12; NCGC00025355-22; NCGC00025355-23; SBI-0051908.P002; HY-122272; AB00514724; CS-0083299; NS00000037; C07415; D02362; EN300-150199; AB00053704-21; AB00053704_22; AB00053704_23; paroxetine hydrochloride (anhydrous or hemihydrate); Q408471; BRD-K37991163-003-02-7; BRD-K37991163-050-05-1; (3S;4R)-3-[(1;3-dioxaindan-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine]

InChI Key

AHOUBRCZNHFOSL-YOEHRIQHSA-N

InChI

InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6...

IUPAC Name

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

CAS Number

61869-08-7

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

44 47 0 0 0 0 0 0 0 0999 V2000
-3.1040 -1.4069 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -2.8813 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 -3.557...

Download SDF File (3768 bytes)

Experimental Data

Activity Data

Target Ion Channel

Volume-regulated anion channel (VRAC)

Uniprot Accession Number

Q8IWT6

Function

Blocker

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 2700 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−80 mV mV

Temperature

20–23 °C

Test Method

Patch-clamping

Test Species

endothelial (CPAE) cells

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1007/s00210-002-0567-5

URL

N/A (Not available)

PMID

12122503

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.3265

Complexity

88.1777

TPSA (Å²)

39.72

H-Bond Donors

H-Bond Acceptors

Ring Count

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