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

• ChemBase编号: 328311
• 分子式: C13H24N4S
• 平均质量: 268.42146
• 单一同位素质量: 268.17216779
• SMILES: c1(nc(nn1CC)CCSC)C1CN(CCC1)C
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCN(C1)C)CC
• InChI: InChI=1S/C13H24N4S/c1-4-17-13(11-6-5-8-16(2)10-11)14-12(15-17)7-9-18-3/h11H,4-10H2,1-3H3
• InChIKey: XJSATOFUYWEKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43468526
• LogD (pH = 7.4): 1.3571043
• Log P: 2.2850325
• 摩尔折射率: 90.6027 cm^3
• 极化性: 30.127127 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.68
• LOG S: -1.58
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5