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

• ChemBase编号: 417093
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C2CN(C(=O)CC2)CCc2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H27FN4O2/c1-18-27-12-14-30(18)23-8-5-20(6-9-23)16-28-25(32)21-7-10-24(31)29(17-21)13-11-19-3-2-4-22(26)15-19/h2-6,8-9,12,14-15,21H,7,10-11,13,16-17H2,1H3,(H,28,32)
• InChIKey: ACAOXYBPJMLEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.906403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6983722
• LogD (pH = 7.4): 2.5163417
• Log P: 2.6505594
• 摩尔折射率: 131.1461 cm^3
• 极化性: 46.681767 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7