Molecular Details
DICL_CP_0336359
- 4-[(1R,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0336359
PubChem CID
Molecular Formula
C21H27NO2 Molecular Weight
325.452 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
UYNVMODNBIQBMV-IERDGZPVSA-N
InChI
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16...
IUPAC Name
4-[(1R,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
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
51 53 0 0 0 0 0 0 0 0999 V2000
0.3660 -3.1595 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -1.9059 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5148 -1.906...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 2B
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 0.8 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
37 ℃
Test Method
Binding assay (ifenprodil)
Test Species
L(tk-) cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
5
logP
3.7688
Complexity
96.9716
TPSA (Ų)
43.7
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
3