2-{4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 347056
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(c(cc2)F)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-16-7-5-14(11-17(16)22)6-8-19(26)24-9-10-25(20(27)13-24)18-4-2-1-3-15(18)12-23/h1-5,7,11H,6,8-10,13H2
• InChIKey: XMYJOUXLDLNJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[3-(3,4-difluorophenyl)propanoyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[3-(3,4-difluorophenyl)propanoyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.270758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4422987
• LogD (pH = 7.4): 2.4422987
• Log P: 2.4422987
• 摩尔折射率: 95.2454 cm^3
• 极化性: 35.71857 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.15
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4