Molecular Details
DICL_CP_0326055
- 4-benzyl-1-[4-(1H-pyrazol-4-yl)but-3-ynyl]piperidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0326055
PubChem CID
Molecular Formula
C19H23N3 Molecular Weight
293.414 g/mol
Synonyms/Alias
[CHEMBL94717; BDBM50081747; 4-Benzyl-1-[4-(1H-pyrazol-4-yl)-but-3-ynyl]-piperidine]
InChI Key
ZHSYVBJQABBSPQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N3/c1-2-6-17(7-3-1)14-18-9-12-22(13-10-18)11-5-4-8-19-15-20-21-16-19/h1-3,6-7,15-16,1...
IUPAC Name
4-benzyl-1-[4-(1H-pyrazol-4-yl)but-3-ynyl]piperidine
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
45 47 0 0 0 0 0 0 0 0999 V2000
-1.5606 -1.0594 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -0.7707 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 0.469...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1 subunit 3A
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 67000 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
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
4
logP
3.106
Complexity
89.3927
TPSA (Ų)
31.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3