(1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 657009
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CO)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H30N2O3/c1-17-6-7-19-12-21(15-27-10-4-5-18(14-27)16-28)25(26-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18,28H,4-5,10,14-16H2,1-3H3
• InChIKey: CYQIDQYKDHZTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81641054
• LogD (pH = 7.4): 2.2779133
• Log P: 4.1236687
• 摩尔折射率: 119.6973 cm^3
• 极化性: 49.073143 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.86
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6