4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

• ChemBase编号: 634518
• 分子式: C16H17F5N4O
• 平均质量: 376.324396
• 单一同位素质量: 376.13225228
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)CC(F)(F)F)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1CC(F)(F)F)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H17F5N4O/c1-24-6-4-15(26,5-7-24)14-22-13(23-25(14)9-16(19,20)21)10-2-3-11(17)12(18)8-10/h2-3,8,26H,4-7,9H2,1H3
• InChIKey: QMXTYJADYVNKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
• 别名: 4-[3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.991836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17795151
• LogD (pH = 7.4): 1.9628571
• Log P: 2.7425241
• 摩尔折射率: 107.0633 cm^3
• 极化性: 31.467926 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.49
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4