2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 634133
• 分子式: C34H39N3O5
• 平均质量: 569.69056
• 单一同位素质量: 569.28897136
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C34H39N3O5/c1-23-7-5-8-25-17-27(34(35-33(23)25)36-16-6-9-28(38)22-36)21-37(20-24-10-12-29(40-2)13-11-24)32(39)19-26-18-30(41-3)14-15-31(26)42-4/h5,7-8,10-15,17-18,28,38H,6,9,16,19-22H2,1-4H3
• InChIKey: IUJGTNKUPOVXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.0840855
• LogD (pH = 7.4): 5.371086
• Log P: 5.376376
• 摩尔折射率: 164.8041 cm^3
• 极化性: 64.25115 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.27
• LOG S: -5.91
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7