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

• ChemBase编号: 694172
• 分子式: C30H32FN3O5
• 平均质量: 533.5905832
• 单一同位素质量: 533.23259936
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)c1occc1)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccco1)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C30H32FN3O5/c1-37-25-11-12-26(38-2)28-24(25)17-21(29(32-28)33-14-3-5-23(35)19-33)18-34(30(36)27-6-4-16-39-27)15-13-20-7-9-22(31)10-8-20/h4,6-12,16-17,23,35H,3,5,13-15,18-19H2,1-2H3
• InChIKey: OWMFIHALAUQVAQ-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}furan-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.509552
• LogD (pH = 7.4): 4.5317793
• Log P: 4.53207
• 摩尔折射率: 146.6106 cm^3
• 极化性: 56.292953 Å^3
• 极化表面积: 88.27 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: 5.53
• LOG S: -6.46
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7