4-{2-oxo-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 528677
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)15-3-1-2-14(10-15)18(27)24-8-9-25(17(26)12-24)16-6-4-13(11-23)5-7-16/h1-7,10H,8-9,12H2
• InChIKey: RCWZQAPAZCJGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{2-oxo-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}benzonitrile
• 别名: 4-{2-oxo-4-[3-(trifluoromethyl)benzoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.289947
• 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: 33.55376 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: 2.1
• LOG S: -3.98
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3