3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 826286
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc(on1)CCC(=O)N1CC(c2ncc[nH]2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O2/c20-15-6-2-1-5-14(15)19-23-16(27-24-19)7-8-17(26)25-11-3-4-13(12-25)18-21-9-10-22-18/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2,(H,21,22)
• InChIKey: YUQSSMWZROKMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5957366
• LogD (pH = 7.4): 2.3508863
• Log P: 2.394509
• 摩尔折射率: 108.2889 cm^3
• 极化性: 37.04987 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5