1-[(2-fluorophenyl)methyl]-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 635982
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25FN4O2/c1-17-26-12-13-29(17)21-9-6-18(7-10-21)14-27-24(31)20-8-11-23(30)28(16-20)15-19-4-2-3-5-22(19)25/h2-7,9-10,12-13,20H,8,11,14-16H2,1H3,(H,27,31)
• InChIKey: PWORMTILDJAMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.885197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.409711
• LogD (pH = 7.4): 2.2276804
• Log P: 2.3618982
• 摩尔折射率: 126.3911 cm^3
• 极化性: 44.839996 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6