1-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 826893
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc2c(cc1CN1CCC(CC1)O)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN1CCC(CC1)O)cccc2C)OC
• InChI: InChI=1S/C24H28N2O3/c1-16-5-4-6-17-13-18(15-26-11-9-19(27)10-12-26)24(25-23(16)17)21-14-20(28-2)7-8-22(21)29-3/h4-8,13-14,19,27H,9-12,15H2,1-3H3
• InChIKey: FBQSDIPNDVTPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64664626
• LogD (pH = 7.4): 2.3711216
• Log P: 3.6215115
• 摩尔折射率: 114.9781 cm^3
• 极化性: 47.23249 Å^3
• 极化表面积: 54.82 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: 2.53
• LOG S: -3.21
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5