1-{[1-(3-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 672007
• 分子式: C17H23FN4OS
• 平均质量: 350.4541232
• 单一同位素质量: 350.1576606
• SMILES: c1(n(nc(n1)CCSC)c1cc(F)ccc1)CN1CC(O)CCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCCC(C1)O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN4OS/c1-24-9-7-16-19-17(12-21-8-3-6-15(23)11-21)22(20-16)14-5-2-4-13(18)10-14/h2,4-5,10,15,23H,3,6-9,11-12H2,1H3
• InChIKey: SHPRJDCDERDQIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7956797
• LogD (pH = 7.4): 2.7509196
• Log P: 2.7978725
• 摩尔折射率: 96.889 cm^3
• 极化性: 37.152714 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.07
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6