1-ethyl-4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperazine-2,3-dione

• ChemBase编号: 441074
• 分子式: C14H14F4N2O2
• 平均质量: 318.2667728
• 单一同位素质量: 318.09914058
• SMILES: C1(=O)C(=O)N(CCN1Cc1cc(c(C(F)(F)F)cc1)F)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H14F4N2O2/c1-2-19-5-6-20(13(22)12(19)21)8-9-3-4-10(11(15)7-9)14(16,17)18/h3-4,7H,2,5-6,8H2,1H3
• InChIKey: CMXMJGNVDIBIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-[3-fluoro-4-(trifluoromethyl)benzyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.947374
• LogD (pH = 7.4): 1.947374
• Log P: 1.947374
• 摩尔折射率: 71.2521 cm^3
• 极化性: 25.960459 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4