1-benzyl-4-{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidine

• ChemBase编号: 641085
• 分子式: C18H23F3N4
• 平均质量: 352.3972296
• 单一同位素质量: 352.18748142
• SMILES: n1(c(nc(n1)C)CC1CCN(Cc2ccccc2)CC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1CC1CCN(CC1)Cc1ccccc1)C)(F)F
• InChI: InChI=1S/C18H23F3N4/c1-14-22-17(25(23-14)13-18(19,20)21)11-15-7-9-24(10-8-15)12-16-5-3-2-4-6-16/h2-6,15H,7-13H2,1H3
• InChIKey: NAGPWVOFJYEHQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36917943
• LogD (pH = 7.4): 1.9909829
• Log P: 3.6819046
• 摩尔折射率: 103.5647 cm^3
• 极化性: 34.01096 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.53
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6