1-[(2,3-dimethoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 339770
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H28N2O3/c1-17-7-8-18-15-20(9-10-21(18)25-17)24(27)11-13-26(14-12-24)16-19-5-4-6-22(28-2)23(19)29-3/h4-10,15,27H,11-14,16H2,1-3H3
• InChIKey: PYVHNVHMYYVUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2,3-dimethoxybenzyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32611144
• LogD (pH = 7.4): 2.180942
• Log P: 2.8546264
• 摩尔折射率: 114.2664 cm^3
• 极化性: 45.822945 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: 2.3
• LOG S: -3.02
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5