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

• ChemBase编号: 838260
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2CN(C(=O)CC2)Cc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C24H25FN4O2/c1-17-26-12-13-29(17)22-9-5-3-6-18(22)14-27-24(31)20-10-11-23(30)28(16-20)15-19-7-2-4-8-21(19)25/h2-9,12-13,20H,10-11,14-16H2,1H3,(H,27,31)
• InChIKey: MBJSSNJVQLYTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.410287
• LogD (pH = 7.4): 2.2283013
• Log P: 2.3618982
• 摩尔折射率: 126.3911 cm^3
• 极化性: 44.841278 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: -4.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6