4,4,4-trifluoro-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 763989
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: N1(C(=O)CCC(F)(F)F)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)4-3-10(19)18-7-1-2-9(8-18)11-16-5-6-17-11/h5-6,9H,1-4,7-8H2,(H,16,17)
• InChIKey: YLNQPAGANIWFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 3-(1H-imidazol-2-yl)-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42651293
• LogD (pH = 7.4): 1.1398076
• Log P: 1.1825342
• 摩尔折射率: 63.3082 cm^3
• 极化性: 23.60597 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4