3-(2'-benzyl-3'-oxo-2',3',5',6',8',9'-hexahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-a]azepine]-1-carbonyl)benzonitrile
Chemical Structure Depiction of
3-(2'-benzyl-3'-oxo-2',3',5',6',8',9'-hexahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-a]azepine]-1-carbonyl)benzonitrile
3-(2'-benzyl-3'-oxo-2',3',5',6',8',9'-hexahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-a]azepine]-1-carbonyl)benzonitrile
Compound characteristics
| Compound ID: | S626-0672 |
| Compound Name: | 3-(2'-benzyl-3'-oxo-2',3',5',6',8',9'-hexahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-a]azepine]-1-carbonyl)benzonitrile |
| Molecular Weight: | 441.53 |
| Molecular Formula: | C26 H27 N5 O2 |
| Smiles: | C1CC2(CCN(CC2)C(c2cccc(C#N)c2)=O)CCN2C1=NN(Cc1ccccc1)C2=O |
| Stereo: | ACHIRAL |
| logP: | 2.8513 |
| logD: | 2.8513 |
| logSw: | -3.2572 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 66.949 |
| InChI Key: | YKQRMGZUOQOIJZ-UHFFFAOYSA-N |