(1R,9aR)-1-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 642209
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(CC1)OCc1cnccc1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H33N3O2/c25-21(9-4-12-24-11-2-1-6-20(21)24)17-23-13-7-19(8-14-23)26-16-18-5-3-10-22-15-18/h3,5,10,15,19-20,25H,1-2,4,6-9,11-14,16-17H2/t20-,21-/m1/s1
• InChIKey: QTWMGVSTDFJDJI-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.831151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3991528
• LogD (pH = 7.4): -1.7034993
• Log P: 1.2861652
• 摩尔折射率: 104.1437 cm^3
• 极化性: 41.069283 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -0.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5