(1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 585526
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(CO)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2ccc(cc2nc1c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C23H25ClN2O2/c1-28-21-9-6-18-11-19(14-26-10-2-3-16(13-26)15-27)23(25-22(18)12-21)17-4-7-20(24)8-5-17/h4-9,11-12,16,27H,2-3,10,13-15H2,1H3
• InChIKey: TZCCAODJDXDSLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0696157
• LogD (pH = 7.4): 2.5391128
• Log P: 4.3719635
• 摩尔折射率: 112.9977 cm^3
• 极化性: 46.6259 Å^3
• 极化表面积: 45.59 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: 4.04
• LOG S: -4.54
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5