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

• ChemBase编号: 668173
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccn1C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c1-26-9-7-24-17(26)13-27(2)18(29)11-16-19(30)25-8-10-28(16)12-14-5-3-4-6-15(14)20(21,22)23/h3-7,9,16H,8,10-13H2,1-2H3,(H,25,30)
• InChIKey: IDNNVLDHQKMLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-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-[(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-N-[(1-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: 12.620238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059418846
• LogD (pH = 7.4): 0.96065456
• Log P: 0.9858903
• 摩尔折射率: 105.3449 cm^3
• 极化性: 39.40874 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -0.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6