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

• ChemBase ID: 220753
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: S(=O)(=O)(N1CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O3S/c26-22(23-17-19-7-6-14-24-13-5-4-10-21(19)24)18-11-15-25(16-12-18)29(27,28)20-8-2-1-3-9-20/h1-3,8-9,18-19,21H,4-7,10-17H2,(H,23,26)/t19-,21+/m0/s1
• InChIKey: QTLPGCJEUOKZQE-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276663
• PubChem CID: 42506796

CALCULATED PROPERTIES

• Acid pKa: 15.376483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4176598
• LogD (pH = 7.4): -0.098073035
• Log P: 1.9555696
• Molar Refractivity: 115.0926 cm^3
• Polarizability: 45.61863 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