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

• ChemBase编号: 759786
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C12H20N4OS/c1-14-4-3-13-11(14)9-15-5-7-16(8-6-15)12(17)10-18-2/h3-4H,5-10H2,1-2H3
• InChIKey: OTXBUBUEMRLDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80952334
• LogD (pH = 7.4): -0.23905583
• Log P: -0.21939637
• 摩尔折射率: 74.5807 cm^3
• 极化性: 28.71099 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.5
• 极化表面积: 41.37 Å^2