Molecular Details
DICL_CP_0315266
- (1-methylpiperidin-4-yl) 4-methylbenzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315266
PubChem CID
Molecular Formula
C14H19NO2 Molecular Weight
233.311 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
XKFKEXMPVOKTJQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO2/c1-11-3-5-12(6-4-11)14(16)17-13-7-9-15(2)10-8-13/h3-6,13H,7-10H2,1-2H3
IUPAC Name
(1-methylpiperidin-4-yl) 4-methylbenzoate
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 37 0 0 0 0 0 0 0 0999 V2000
-5.2444 0.8602 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 0.7535 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 1.119...
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: 10000 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
23 ℃
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
2.246
Complexity
67.1135
TPSA (Ų)
29.54
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
2