5-methyl-1-(2-methylphenyl)-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one

• ChemBase编号: 427571
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(=O)N(CC1C)c1c(C)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H22N2O2S/c1-14-8-4-6-10-17(14)22-12-15(2)21(13-19(22)23)20(24)16-9-5-7-11-18(16)25-3/h4-11,15H,12-13H2,1-3H3
• InChIKey: NAUPWBJGMBNLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[2-(methylthio)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.278579
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.434278
• LogD (pH = 7.4): 3.434278
• Log P: 3.434278
• 摩尔折射率: 102.6575 cm^3
• 极化性: 39.08204 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3