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

• ChemBase编号: 610933
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCCC1)c1c(OC)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCCC1=O)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2S/c1-25-16-8-4-3-7-15(16)23-18(20-17(21-23)11-14-26-2)10-13-22-12-6-5-9-19(22)24/h3-4,7-8H,5-6,9-14H2,1-2H3
• InChIKey: GVXWDGGXNLZGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-(2-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• 别名: 1-(2-{1-(2-methoxyphenyl)-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): 2.8161013
• LogD (pH = 7.4): 2.8161252
• Log P: 2.8161256
• 摩尔折射率: 106.0992 cm^3
• 极化性: 40.918694 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8