4-[4-(4-chloro-3-fluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 522466
• 分子式: C18H13ClFN3O2
• 平均质量: 357.7661232
• 单一同位素质量: 357.06803257
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H13ClFN3O2/c19-15-6-3-13(9-16(15)20)18(25)22-7-8-23(17(24)11-22)14-4-1-12(10-21)2-5-14/h1-6,9H,7-8,11H2
• InChIKey: ZYXFADNOQCBNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chloro-3-fluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(4-chloro-3-fluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(4-chloro-3-fluorobenzoyl)-2-oxo-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): 2.4789073
• LogD (pH = 7.4): 2.4789073
• Log P: 2.4789073
• 摩尔折射率: 91.1814 cm^3
• 极化性: 34.067757 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.93
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2