(1R,9aR)-1-[(4-benzoylpiperidin-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 429590
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(C(=O)c2ccccc2)CC1)O
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N2O2/c25-21(18-7-2-1-3-8-18)19-10-15-23(16-11-19)17-22(26)12-6-14-24-13-5-4-9-20(22)24/h1-3,7-8,19-20,26H,4-6,9-17H2/t20-,22-/m1/s1
• InChIKey: ZRBJRDGYNMRIOQ-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(4-benzoylpiperidin-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[(4-benzoylpiperidin-1-yl)methyl]-octahydroquinolizin-1-ol
• 别名: (1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperidin-4-yl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.829465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2122655
• LogD (pH = 7.4): 0.60040456
• Log P: 2.645528
• 摩尔折射率: 105.4115 cm^3
• 极化性: 41.340466 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4