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

• ChemBase编号: 566961
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: N1(C(=O)CN(C(=O)c2c(SC)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H17N3O2S/c1-25-17-9-5-3-7-15(17)19(24)21-10-11-22(18(23)13-21)16-8-4-2-6-14(16)12-20/h2-9H,10-11,13H2,1H3
• InChIKey: VMQDEXMSGKMFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259692
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3603778
• LogD (pH = 7.4): 2.3603778
• Log P: 2.3603778
• 摩尔折射率: 98.9191 cm^3
• 极化性: 37.31023 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: 1.48
• LOG S: -3.29
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3