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

• ChemBase ID: 221097
• Molecular Formular: C23H35N3O4S
• Molecular Mass: 449.6067
• Monoisotopic Mass: 449.23482762
• SMILES: S(=O)(=O)(N1CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35N3O4S/c1-30-20-7-9-21(10-8-20)31(28,29)26-15-11-18(12-16-26)23(27)24-17-19-5-4-14-25-13-3-2-6-22(19)25/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,24,27)/t19-,22+/m0/s1
• InChIKey: QZJLAZRTFVNMFE-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277007
• PubChem CID: 42507222

CALCULATED PROPERTIES

• Acid pKa: 15.273105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.575331
• LogD (pH = 7.4): -0.25574428
• Log P: 1.7978984
• Molar Refractivity: 121.5558 cm^3
• Polarizability: 48.147053 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds