N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 442220
• 分子式: C35H38FN5O3
• 平均质量: 595.7063232
• 单一同位素质量: 595.29586832
• SMILES: c1(c(CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)Cc1ccc(cc1)N1CCNC1=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C35H38FN5O3/c1-24-4-2-5-27-21-28(34(38-33(24)27)40-17-3-6-31(42)23-40)22-39(18-15-25-7-11-29(36)12-8-25)32(43)20-26-9-13-30(14-10-26)41-19-16-37-35(41)44/h2,4-5,7-14,21,31,42H,3,6,15-20,22-23H2,1H3,(H,37,44)
• InChIKey: IDBARHMJENWYIV-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)-8-methylquinolin-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.793348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.808803
• LogD (pH = 7.4): 5.095844
• Log P: 5.101135
• 摩尔折射率: 169.9692 cm^3
• 极化性: 65.310875 Å^3
• 极化表面积: 89.01 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: 4
• 质子供体: 2
• Log P: 4.55
• LOG S: -8.45
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 9