1-(3,5-dimethylphenyl)-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one

• ChemBase编号: 760189
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)CN(C(=O)c2ccc(SC)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H22N2O2S/c1-14-10-15(2)12-17(11-14)22-9-8-21(13-19(22)23)20(24)16-4-6-18(25-3)7-5-16/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: GNKKDOYGYMGFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[4-(methylthio)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5311244
• LogD (pH = 7.4): 3.5311244
• Log P: 3.5311246
• 摩尔折射率: 103.2799 cm^3
• 极化性: 38.999584 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: 2.93
• LOG S: -4.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3