2-(5-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 560126
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(SC)ccc1)c1c(C#N)cccc1
• Canonical SMILES: CSc1cccc(c1)CN1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C20H21N3OS/c1-15-12-23(19-9-4-3-7-17(19)11-21)20(24)14-22(15)13-16-6-5-8-18(10-16)25-2/h3-10,15H,12-14H2,1-2H3
• InChIKey: PNPUPEWDFLXTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(5-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-{5-methyl-4-[3-(methylthio)benzyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.047989
• LogD (pH = 7.4): 3.4129972
• Log P: 3.4203572
• 摩尔折射率: 103.0088 cm^3
• 极化性: 39.68668 Å^3
• 极化表面积: 47.34 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: 3.24
• LOG S: -4.79
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4