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

• ChemBase编号: 326304
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)C)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C27H32FN3O4/c1-18(32)30(14-12-19-6-8-21(28)9-7-19)16-20-15-23-24(34-2)10-11-25(35-3)26(23)29-27(20)31-13-4-5-22(33)17-31/h6-11,15,22,33H,4-5,12-14,16-17H2,1-3H3
• InChIKey: ZWPAISZYJUTZGP-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}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}acetamide

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): 3.5951269
• LogD (pH = 7.4): 3.617358
• Log P: 3.6176493
• 摩尔折射率: 133.5492 cm^3
• 极化性: 51.874046 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.92
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6