2-{[2-(aminomethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 336752
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12c(nc(cc1O)CN1C(CN)CCCC1)ccc(c2)C
• Canonical SMILES: NCC1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H23N3O/c1-12-5-6-16-15(8-12)17(21)9-13(19-16)11-20-7-3-2-4-14(20)10-18/h5-6,8-9,14H,2-4,7,10-11,18H2,1H3,(H,19,21)
• InChIKey: PSMAECMDLMCMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.314637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7567915
• LogD (pH = 7.4): 0.5278019
• Log P: 2.1993456
• 摩尔折射率: 84.7839 cm^3
• 极化性: 34.57468 Å^3
• 极化表面积: 62.38 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: 2.51
• LOG S: -2.42
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3