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

• ChemBase编号: 465341
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: n1(c(nc(n1)CCSC)COCC)C1CCN(CC1)C
• Canonical SMILES: CSCCc1nn(c(n1)COCC)C1CCN(CC1)C
• InChI: InChI=1S/C14H26N4OS/c1-4-19-11-14-15-13(7-10-20-3)16-18(14)12-5-8-17(2)9-6-12/h12H,4-11H2,1-3H3
• InChIKey: WMTAIRQBZQIVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4753852
• LogD (pH = 7.4): 0.28934616
• Log P: 1.5195009
• 摩尔折射率: 96.9349 cm^3
• 极化性: 32.742348 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7