(1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 568302
• 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)CN1CCC(CC1)CO)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC
• InChI: InChI=1S/C24H27ClN2O3/c1-29-22-12-18-10-19(14-27-8-6-16(15-28)7-9-27)24(17-4-3-5-20(25)11-17)26-21(18)13-23(22)30-2/h3-5,10-13,16,28H,6-9,14-15H2,1-2H3
• InChIKey: BFVBUHUIHBMGAR-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-4-yl)methanol
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9769314
• LogD (pH = 7.4): 2.5751677
• Log P: 4.172735
• 摩尔折射率: 119.5597 cm^3
• 极化性: 49.11592 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: 4.08
• LOG S: -4.79
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6