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

• ChemBase编号: 375469
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: n1c(n(nc1C1CC1)CC(F)(F)F)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: FC(Cn1nc(nc1CN1CCC(CC1)c1ccccc1)C1CC1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)13-26-17(23-18(24-26)16-6-7-16)12-25-10-8-15(9-11-25)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2
• InChIKey: RVRXZLQVQGLGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2908256
• LogD (pH = 7.4): 4.1684203
• Log P: 4.2063212
• 摩尔折射率: 106.2645 cm^3
• 极化性: 35.129322 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: 3.25
• LOG S: -3.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6