Molecular Details
DICL_CP_0312168
- 3-methoxy-3-phenylpiperidin-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0312168
PubChem CID
Molecular Formula
C12H15NO2 Molecular Weight
205.257 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
FPBQWKKYPUOTJH-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-15-12(8-5-9-13-11(12)14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,14)
IUPAC Name
3-methoxy-3-phenylpiperidin-2-one
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
30 31 0 0 0 0 0 0 0 0999 V2000
0.2053 2.6743 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 2.2653 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 0.866...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: >800000 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
25 ℃
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
15
Rotatable Bonds
2
logP
1.4383
Complexity
57.3727
TPSA (Ų)
38.33
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2