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

• ChemBase编号: 714757
• 分子式: C13H21F3N4O
• 平均质量: 306.3272496
• 单一同位素质量: 306.16674597
• SMILES: n1c(n(nc1C(C)C)CC(F)(F)F)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1CC(F)(F)F)C(C)C
• InChI: InChI=1S/C13H21F3N4O/c1-9(2)12-17-11(20(18-12)8-13(14,15)16)7-19-5-3-4-10(21)6-19/h9-10,21H,3-8H2,1-2H3
• InChIKey: MBQCYCKQEDQQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8262854
• LogD (pH = 7.4): 2.15392
• Log P: 2.1602037
• 摩尔折射率: 84.7846 cm^3
• 极化性: 27.152357 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.96
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5