3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 337705
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c26-21(9-8-18-5-4-14-24-13-2-1-7-20(18)24)25-15-10-22(27,11-16-25)19-6-3-12-23-17-19/h3,6,12,17-18,20,27H,1-2,4-5,7-11,13-16H2/t18-,20+/m0/s1
• InChIKey: VSCSMUXNAFBIRA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1887045
• LogD (pH = 7.4): -0.92774546
• Log P: 1.2735757
• 摩尔折射率: 106.9665 cm^3
• 极化性: 41.8978 Å^3
• 极化表面积: 56.67 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: 1.92
• LOG S: -3.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4