Molecular Details
DICL_CP_0324771
- 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0324771
PubChem CID
Molecular Formula
C18H28N2O Molecular Weight
288.435 g/mol
Synonyms/Alias
[bupivacaine; 1-butyl-N-(2;6-dimethylphenyl)piperidine-2-carboxamide; 2180-92-9; 38396-39-3; DL-Bupivacaine; Marcaine; Bupivacaina; Anekain; Bupivacainum; (+-)-Bupivacaine; Sensorcaine; 1-Butyl-2;6-pi...
InChI Key
LEBVLXFERQHONN-UHFFFAOYSA-N
InChI
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H...
IUPAC Name
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CAS Number
27262-47-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 50 0 0 0 0 0 0 0 0999 V2000
3.4975 2.2614 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 0.8536 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 0.708...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Inactive
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 to 60 mV mV
Temperature
36 ± 0.5 °C
Test Method
Patch-clamping
Test Species
COS-7 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
5
logP
3.8965
Complexity
88.6657
TPSA (Ų)
32.34
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2