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

• ChemBase编号: 848729
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCCC1)C1CCN(CC1)C
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCCC1=O)C1CCN(CC1)C
• InChI: InChI=1S/C18H31N5OS/c1-21-11-6-15(7-12-21)23-17(19-16(20-23)9-14-25-2)8-13-22-10-4-3-5-18(22)24/h15H,3-14H2,1-2H3
• InChIKey: QLTNWSCOGXNDMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6137518
• LogD (pH = 7.4): 0.14801249
• Log P: 1.3947968
• 摩尔折射率: 115.6288 cm^3
• 极化性: 39.901127 Å^3
• 极化表面积: 54.26 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: 1.36
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7