2-{5-[2-(1-methylpiperidin-2-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 818082
• 分子式: C15H28N4OS
• 平均质量: 312.47402
• 单一同位素质量: 312.19838254
• SMILES: n1c(n(nc1CCSC)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCn1nc(nc1CCC1CCCCN1C)CCSC
• InChI: InChI=1S/C15H28N4OS/c1-18-9-4-3-5-13(18)6-7-15-16-14(8-12-21-2)17-19(15)10-11-20/h13,20H,3-12H2,1-2H3
• InChIKey: YJLPOCJUWPAKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.399727
• LogD (pH = 7.4): 0.24376151
• Log P: 1.884645
• 摩尔折射率: 101.2697 cm^3
• 极化性: 34.434086 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.53
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8