Basic Information
| VGSC-DB ID | NA0201 | |
|---|---|---|
| PubChem CID | 9048976 | |
| IUPAC Name | 2,2-diphenyl-N-(3-piperidin-1-ylpropyl)acetamide | |
| Molecular Formula | C22H28N2O |
|
| Molecular Weight | 336.5g/mol | |
| IC50/EC50* (nM) | 5300 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | O=C(NCCCN1CCCCC1)C(c1ccccc1)c1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H28N2O/c25-22(23-15-10-18-24-16-8-3-9-17-24)21(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21H,3,8-10,15-18H2,(H,23,25) | |
| InChI Key | CBJQMOXBEKRTCU-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm950467y | |
| PMID | 8691482 | |
| Authors | Roufos, I; Hays, S; Schwarz, RD | |
| Institution | Warner-Lambert Company | |
Calculated Properties
| Heavy Atom Count | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 3.61 | Computed by ADMETlab2.0 |
| logS | -2.86 | Computed by ADMETlab2.0 |
| logD | 3.33 | Computed by ADMETlab2.0 |