1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 383951
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)CSC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CSCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C15H22N2OS/c1-12-6-4-5-7-14(12)16-8-9-17(13(2)10-16)15(18)11-19-3/h4-7,13H,8-11H2,1-3H3
• InChIKey: JNLNORBKFFQTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(methylthio)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6903856
• LogD (pH = 7.4): 2.6987667
• Log P: 2.6988747
• 摩尔折射率: 82.7481 cm^3
• 极化性: 31.50861 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3