4-(4H-1,2,4-triazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 656545
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(nnc[nH]1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC(CC1)c1[nH]cnn1)(F)F
• InChI: InChI=1S/C15H17F3N4O/c16-15(17,18)23-13-3-1-11(2-4-13)9-22-7-5-12(6-8-22)14-19-10-20-21-14/h1-4,10,12H,5-9H2,(H,19,20,21)
• InChIKey: WREYVXAKWCRQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.930558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17412877
• LogD (pH = 7.4): 1.5687864
• Log P: 2.6595993
• 摩尔折射率: 77.0789 cm^3
• 极化性: 29.449482 Å^3
• 极化表面积: 54.04 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: 2.24
• LOG S: -2.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5