1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 747535
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H22N4OS/c1-23-13-12-20-8-10-21(11-9-20)17(22)15-5-3-2-4-14(15)16-18-6-7-19-16/h2-7H,8-13H2,1H3,(H,18,19)
• InChIKey: ZAGTZONANHLQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.354421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36498496
• LogD (pH = 7.4): 1.6101888
• Log P: 1.8170272
• 摩尔折射率: 106.1622 cm^3
• 极化性: 36.994194 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5