N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,4-dichlorobenzoyl)piperidine-4-carboxamide

• ChemBase ID: 221878
• Molecular Formular: C23H31Cl2N3O2
• Molecular Mass: 452.41714
• Monoisotopic Mass: 451.17933261
• SMILES: C(=O)(N1CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31Cl2N3O2/c24-19-7-6-17(14-20(19)25)23(30)28-12-8-16(9-13-28)22(29)26-15-18-4-3-11-27-10-2-1-5-21(18)27/h6-7,14,16,18,21H,1-5,8-13,15H2,(H,26,29)/t18-,21+/m0/s1
• InChIKey: ZMTUTKPHJNFEOD-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,4-dichlorobenzoyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,4-dichlorobenzoyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164277788
• PubChem CID: 29148482

CALCULATED PROPERTIES

• Acid pKa: 14.719553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03503824
• LogD (pH = 7.4): 1.3546259
• Log P: 3.4082685
• Molar Refractivity: 121.6227 cm^3
• Polarizability: 46.97245 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds