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

• ChemBase编号: 821020
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n1(c(nc(n1)COc1ccccc1)CN1CC(O)CCC1)CC(F)(F)F
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1CC(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)12-24-16(10-23-8-4-5-13(25)9-23)21-15(22-24)11-26-14-6-2-1-3-7-14/h1-3,6-7,13,25H,4-5,8-12H2
• InChIKey: YWLXKPHOIALQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.885682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1799874
• LogD (pH = 7.4): 2.4577231
• Log P: 2.4627116
• 摩尔折射率: 101.5453 cm^3
• 极化性: 33.759464 Å^3
• 极化表面积: 63.41 Å^2