N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 698475
• 分子式: C29H31FN4O4S
• 平均质量: 550.6442432
• 单一同位素质量: 550.20500471
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)c1scnc1)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C29H31FN4O4S/c1-37-24-9-10-25(38-2)27-23(24)14-20(28(32-27)33-12-3-4-22(35)17-33)16-34(29(36)26-15-31-18-39-26)13-11-19-5-7-21(30)8-6-19/h5-10,14-15,18,22,35H,3-4,11-13,16-17H2,1-2H3
• InChIKey: UGDMHGNDHZFGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-1,3-thiazole-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): 4.240533
• LogD (pH = 7.4): 4.262765
• Log P: 4.263056
• 摩尔折射率: 149.2122 cm^3
• 极化性: 57.228554 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.17
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7