6-(1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 699529
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: c1(nc(on1)CCC(=O)N1CCC(c2cc(=O)[nH]cn2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O3/c21-15-4-2-1-3-14(15)20-24-18(29-25-20)5-6-19(28)26-9-7-13(8-10-26)16-11-17(27)23-12-22-16/h1-4,11-13H,5-10H2,(H,22,23,27)
• InChIKey: JDMJDCBOXNBHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8021843
• LogD (pH = 7.4): 1.7985641
• Log P: 1.8022524
• 摩尔折射率: 115.4619 cm^3
• 极化性: 39.010834 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.91
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5