(1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 396459
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CC(CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC
• InChI: InChI=1S/C24H27ClN2O3/c1-29-22-11-18-9-19(14-27-8-4-5-16(13-27)15-28)24(17-6-3-7-20(25)10-17)26-21(18)12-23(22)30-2/h3,6-7,9-12,16,28H,4-5,8,13-15H2,1-2H3
• InChIKey: ATYPLAVBRDLMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-3-piperidinyl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9533477
• LogD (pH = 7.4): 2.4816382
• Log P: 4.214292
• 摩尔折射率: 119.4609 cm^3
• 极化性: 49.11592 Å^3
• 极化表面积: 54.82 Å^2