2-{2-oxo-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 600877
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: N1(C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)15-7-5-13(6-8-15)18(27)24-9-10-25(17(26)12-24)16-4-2-1-3-14(16)11-23/h1-8H,9-10,12H2
• InChIKey: LGNQEBNURUDPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{2-oxo-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile
• 别名: 2-{2-oxo-4-[4-(trifluoromethyl)benzoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259713
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6100092
• LogD (pH = 7.4): 2.6100092
• Log P: 2.6100092
• 摩尔折射率: 92.1339 cm^3
• 极化性: 33.555645 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.7
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3