2-{4-[2-(2-chloro-6-fluorophenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 748087
• 分子式: C19H15ClFN3O2
• 平均质量: 371.7927032
• 单一同位素质量: 371.08368264
• SMILES: N1(C(=O)CN(C(=O)Cc2c(F)cccc2Cl)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H15ClFN3O2/c20-15-5-3-6-16(21)14(15)10-18(25)23-8-9-24(19(26)12-23)17-7-2-1-4-13(17)11-22/h1-7H,8-10,12H2
• InChIKey: YIRYQXDGXNFPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-chloro-6-fluorophenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2-chloro-6-fluorophenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2-chloro-6-fluorophenyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.27039
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4590728
• LogD (pH = 7.4): 2.4590728
• Log P: 2.4590728
• 摩尔折射率: 95.2328 cm^3
• 极化性: 36.08011 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: 2.06
• LOG S: -3.94
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3