1-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propan-1-ol

• ChemBase编号: 373492
• 分子式: C15H25F3N4OS
• 平均质量: 366.4454096
• 单一同位素质量: 366.1701171
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C(CCSC)O)CC(F)(F)F
• Canonical SMILES: CSCCC(c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C)O
• InChI: InChI=1S/C15H25F3N4OS/c1-21-6-3-11(4-7-21)9-13-19-14(12(23)5-8-24-2)22(20-13)10-15(16,17)18/h11-12,23H,3-10H2,1-2H3
• InChIKey: CEYJLNNTWVIYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91912943
• LogD (pH = 7.4): 0.76912737
• Log P: 2.2930696
• 摩尔折射率: 102.2369 cm^3
• 极化性: 33.83014 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.42
• LOG S: -2.93
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8