2-{4-[3-(difluoromethoxy)benzoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 677251
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: N1(C(=O)CN(C(=O)c2cc(OC(F)F)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H15F2N3O3/c20-19(21)27-15-6-3-5-13(10-15)18(26)23-8-9-24(17(25)12-23)16-7-2-1-4-14(16)11-22/h1-7,10,19H,8-9,12H2
• InChIKey: ZYDCRLJWBUWONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5012476
• LogD (pH = 7.4): 2.5012476
• Log P: 2.5012476
• 摩尔折射率: 92.6323 cm^3
• 极化性: 34.4839 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.49
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4