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

• ChemBase编号: 615540
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c2c(cc(C3(CCN(Cc4c(cc(cc4)OC)OC)CC3)O)cc2)ccc1C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H28N2O3/c1-17-4-5-18-14-20(7-9-22(18)25-17)24(27)10-12-26(13-11-24)16-19-6-8-21(28-2)15-23(19)29-3/h4-9,14-15,27H,10-13,16H2,1-3H3
• InChIKey: NGUSLHLZEWCGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.3467948
• LogD (pH = 7.4): 2.1980798
• Log P: 2.8546264
• 摩尔折射率: 114.2664 cm^3
• 极化性: 45.821358 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
• Acid pKa: 13.961764
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.27
• LOG S: -2.99
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1