4-[4-(2-chloro-4-fluorobenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 667662
• 分子式: C19H15ClFN3O2
• 平均质量: 371.7927032
• 单一同位素质量: 371.08368264
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H15ClFN3O2/c1-12-10-24(15-5-2-13(9-22)3-6-15)18(25)11-23(12)19(26)16-7-4-14(21)8-17(16)20/h2-8,12H,10-11H2,1H3
• InChIKey: WBYULOMNJQKCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chloro-4-fluorobenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(2-chloro-4-fluorobenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(2-chloro-4-fluorobenzoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.278266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8954823
• LogD (pH = 7.4): 2.8954823
• Log P: 2.8954823
• 摩尔折射率: 95.6002 cm^3
• 极化性: 35.886402 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: 2.42
• LOG S: -4.24
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2