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

• ChemBase编号: 852728
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(CC1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN1CCC(CC1)O
• InChI: InChI=1S/C24H28N2O3/c1-16-5-4-6-17-13-19(15-26-11-9-20(27)10-12-26)24(25-23(16)17)18-7-8-21(28-2)22(14-18)29-3/h4-8,13-14,20,27H,9-12,15H2,1-3H3
• InChIKey: NBOVWLNDYHZZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(3,4-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): 0.51446253
• LogD (pH = 7.4): 2.1786482
• Log P: 3.6215115
• 摩尔折射率: 114.9781 cm^3
• 极化性: 47.22763 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: 2.54
• LOG S: -3.22
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5