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

• ChemBase编号: 221878
• 分子式: C23H31Cl2N3O2
• 平均质量: 452.41714
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,4-dichlorobenzoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(3,4-dichlorobenzoyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164277788
• PubChem CID: 29148482

理论计算性质

• Acid pKa: 14.719553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03503824
• LogD (pH = 7.4): 1.3546259
• Log P: 3.4082685
• 摩尔折射率: 121.6227 cm^3
• 极化性: 46.97245 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 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