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

• ChemBase编号: 410681
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)CSC)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C15H22N2OS/c1-13-5-3-4-6-14(13)11-16-7-9-17(10-8-16)15(18)12-19-2/h3-6H,7-12H2,1-2H3
• InChIKey: OHAAIICTGAGUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.632277
• LogD (pH = 7.4): 1.9776677
• Log P: 2.1156526
• 摩尔折射率: 82.4434 cm^3
• 极化性: 31.896591 Å^3
• 极化表面积: 23.55 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: 2.26
• LOG S: -3.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4