3-methyl-1-(2-methylpropyl)-4-[2-(methylsulfanyl)benzoyl]piperazin-2-one

• ChemBase编号: 651767
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)c2c(SC)cccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H24N2O2S/c1-12(2)11-18-9-10-19(13(3)16(18)20)17(21)14-7-5-6-8-15(14)22-4/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: GBUGQHGYKUBZEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.62592
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6593907
• LogD (pH = 7.4): 2.6593907
• Log P: 2.6593907
• 摩尔折射率: 91.658 cm^3
• 极化性: 35.102165 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: 1.96
• LOG S: -3.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4