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

• ChemBase ID: 220968
• Molecular Formular: C22H32ClN3O3S
• Molecular Mass: 454.02578
• Monoisotopic Mass: 453.18529058
• SMILES: S(=O)(=O)(N1CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32ClN3O3S/c23-19-6-8-20(9-7-19)30(28,29)26-14-10-17(11-15-26)22(27)24-16-18-4-3-13-25-12-2-1-5-21(18)25/h6-9,17-18,21H,1-5,10-16H2,(H,24,27)/t18-,21+/m0/s1
• InChIKey: TWTMAAYOQGHXKM-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276878
• PubChem CID: 42507075

CALCULATED PROPERTIES

• Acid pKa: 15.0180435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.813615
• LogD (pH = 7.4): 0.50597167
• Log P: 2.5596142
• Molar Refractivity: 119.8974 cm^3
• Polarizability: 47.513977 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds