2-{4-[4-(difluoromethoxy)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 669941
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: N1(C(=O)CN(C(=O)c2ccc(OC(F)F)cc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H17F2N3O3/c1-13-11-25(17-5-3-2-4-15(17)10-23)18(26)12-24(13)19(27)14-6-8-16(9-7-14)28-20(21)22/h2-9,13,20H,11-12H2,1H3
• InChIKey: WHQNRUBVAXATHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(difluoromethoxy)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[4-(difluoromethoxy)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[4-(difluoromethoxy)benzoyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9178226
• LogD (pH = 7.4): 2.9178226
• Log P: 2.9178228
• 摩尔折射率: 97.0511 cm^3
• 极化性: 36.305717 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: 1.99
• LOG S: -3.97
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4