Molecular Details
DICL_CP_0309329
- (1-methylpiperidin-4-yl) propanoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309329
PubChem CID
Molecular Formula
C9H17NO2 Molecular Weight
171.24 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OVQSLAXVKJVHJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3
IUPAC Name
(1-methylpiperidin-4-yl) propanoate
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
29 29 0 0 0 0 0 0 0 0999 V2000
3.8544 0.8138 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 -0.3471 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -0.257...
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
12
Rotatable Bonds
2
logP
1.0338
Complexity
46.902
TPSA (Ų)
29.54
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
1