Molecular Details
DICL_CP_0315265
- 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315265
PubChem CID
Molecular Formula
C14H19NO2 Molecular Weight
233.311 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
LYKMMUBOEFYJQG-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
IUPAC Name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
36 38 0 0 0 0 0 0 0 0999 V2000
-0.8793 1.0476 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 1.0546 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 1.455...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 61000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 ℃
Test Method
Binding assay ([3H] BTX-B )
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
2
logP
2.3123
Complexity
66.644
TPSA (Ų)
21.7
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
3