N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 582493
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H20F3N5O2/c1-2-27-14-6-5-12(8-13(14)17(18,19)20)23-16(26)25-7-3-4-11(9-25)15-21-10-22-24-15/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,23,26)(H,21,22,24)
• InChIKey: KPRHKVBJRIGTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8712703
• LogD (pH = 7.4): 1.8701514
• Log P: 1.8715006
• 摩尔折射率: 95.8305 cm^3
• 极化性: 34.096428 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.72
• LOG S: -4.32
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5