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

• ChemBase编号: 546754
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N2O2S/c1-15-10-16(2)12-17(11-15)13-22-8-9-23(14-20(22)24)21(25)18-6-4-5-7-19(18)26-3/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: QJJASKXFXHUGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404182
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.597639
• LogD (pH = 7.4): 3.597639
• Log P: 3.597639
• 摩尔折射率: 108.1149 cm^3
• 极化性: 40.855934 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4