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

• ChemBase编号: 221097
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4-methoxybenzenesulfonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4-methoxybenzenesulfonyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164277007
• PubChem CID: 42507222

理论计算性质

• Acid pKa: 15.273105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.575331
• LogD (pH = 7.4): -0.25574428
• Log P: 1.7978984
• 摩尔折射率: 121.5558 cm^3
• 极化性: 48.147053 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds