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

• ChemBase编号: 733412
• 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)c1cocc1)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cocc1)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C30H32FN3O5/c1-37-26-9-10-27(38-2)28-25(26)16-22(29(32-28)33-13-3-4-24(35)18-33)17-34(30(36)21-12-15-39-19-21)14-11-20-5-7-23(31)8-6-20/h5-10,12,15-16,19,24,35H,3-4,11,13-14,17-18H2,1-2H3
• InChIKey: QSSKPMWFDDORHJ-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-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-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): 4.5895505
• LogD (pH = 7.4): 4.6117783
• Log P: 4.612069
• 摩尔折射率: 146.7331 cm^3
• 极化性: 56.289547 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: -6.37
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7