1-{3-[(4-ethoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 705482
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)OCC)N1CC(O)CCC1
• Canonical SMILES: CCOC1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C23H33N3O2/c1-3-28-21-8-11-25(12-9-21)15-19-14-18-13-17(2)6-7-22(18)24-23(19)26-10-4-5-20(27)16-26/h6-7,13-14,20-21,27H,3-5,8-12,15-16H2,1-2H3
• InChIKey: CAYGKMJKYUMZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-ethoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-ethoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-ethoxy-1-piperidinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5465111
• LogD (pH = 7.4): 2.3160324
• Log P: 3.3816767
• 摩尔折射率: 115.0329 cm^3
• 极化性: 45.180634 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.05
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5