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

• ChemBase编号: 777483
• 分子式: C32H33N3O5
• 平均质量: 539.62152
• 单一同位素质量: 539.24202117
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H33N3O5/c1-21-5-3-6-23-15-25(31(33-30(21)23)34-14-4-7-26(36)19-34)18-35(17-22-8-11-27(38-2)12-9-22)32(37)24-10-13-28-29(16-24)40-20-39-28/h3,5-6,8-13,15-16,26,36H,4,7,14,17-20H2,1-2H3
• InChIKey: DXHCMBMEVZIHRN-UHFFFAOYSA-N

名称和登记号

名称

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

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): 5.0425324
• LogD (pH = 7.4): 5.3294973
• Log P: 5.3347864
• 摩尔折射率: 153.5932 cm^3
• 极化性: 59.614887 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.34
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6