2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 692184
• 分子式: C18H13F2N3O2
• 平均质量: 341.3115264
• 单一同位素质量: 341.09758311
• SMILES: N1(C(=O)CN(C(=O)c2c(cc(cc2)F)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C18H13F2N3O2/c19-13-5-6-14(15(20)9-13)18(25)22-7-8-23(17(24)11-22)16-4-2-1-3-12(16)10-21/h1-6,9H,7-8,11H2
• InChIKey: FFQRTDOVKGUXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,4-difluorobenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259659
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0175645
• LogD (pH = 7.4): 2.0175645
• Log P: 2.0175645
• 摩尔折射率: 86.593 cm^3
• 极化性: 31.865774 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: 0.69
• LOG S: -2.54
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2