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

• ChemBase编号: 656397
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccc(cc1)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N2O2S/c1-14-7-9-15(10-8-14)21-12-11-20(13-18(21)22)19(23)16-5-3-4-6-17(16)24-2/h3-10H,11-13H2,1-2H3
• InChIKey: WHMRZNVYZSOVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294934
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.017703
• LogD (pH = 7.4): 3.017703
• Log P: 3.017703
• 摩尔折射率: 98.2387 cm^3
• 极化性: 37.239082 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: 2.31
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3