2-(5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase编号: 439702
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCN(CC1)CCSC)c2
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ccc2c(c1)ncn2CCO
• InChI: InChI=1S/C17H24N4O2S/c1-24-11-9-19-4-6-20(7-5-19)17(23)14-2-3-16-15(12-14)18-13-21(16)8-10-22/h2-3,12-13,22H,4-11H2,1H3
• InChIKey: MQZRBORHOBCCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}-1,3-benzodiazol-1-yl)ethanol
• 别名: 2-[5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)-1H-benzimidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8006637
• LogD (pH = 7.4): 0.59354955
• Log P: 0.7305592
• 摩尔折射率: 98.2053 cm^3
• 极化性: 38.447803 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6