N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 824441
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-13-10-25-17(26-13)12-27(2)18(29)9-16-19(30)24-7-8-28(16)11-14-5-3-4-6-15(14)20(21,22)23/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: KDESSOIEZCQGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.523917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11461995
• LogD (pH = 7.4): 0.8667428
• Log P: 0.89358443
• 摩尔折射率: 105.0397 cm^3
• 极化性: 39.41329 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.99
• LOG S: -2.52
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6