2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 687761
• 分子式: C17H32N2O
• 平均质量: 280.44878
• 单一同位素质量: 280.25146365
• SMILES: N12[C@@H]([C@H](CN3CCC(CC3)CCO)CCC1)CCCC2
• Canonical SMILES: OCCC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H32N2O/c20-13-8-15-6-11-18(12-7-15)14-16-4-3-10-19-9-2-1-5-17(16)19/h15-17,20H,1-14H2/t16-,17+/m0/s1
• InChIKey: NQHDJCHXNUHBGZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethanol
• 别名: 2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7907944
• LogD (pH = 7.4): -1.5593828
• Log P: 1.7745415
• 摩尔折射率: 85.1909 cm^3
• 极化性: 33.537937 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4