4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol

• ChemBase编号: 785639
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c2ncccc2ccc1)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C16H20N2O2/c19-12-16(20)6-9-18(10-7-16)11-14-4-1-3-13-5-2-8-17-15(13)14/h1-5,8,19-20H,6-7,9-12H2
• InChIKey: CUDVNTVAIDDUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2910976
• LogD (pH = 7.4): -0.5487196
• Log P: 0.62402356
• 摩尔折射率: 78.4282 cm^3
• 极化性: 31.88662 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -0.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3