4-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 650140
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nc(on1)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H21N3O5/c25-19(10-9-18-22-20(23-29-18)17-4-2-12-28-17)24-11-1-3-16(13-24)14-5-7-15(8-6-14)21(26)27/h2,4-8,12,16H,1,3,9-11,13H2,(H,26,27)
• InChIKey: LTPUCOUMFWMKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3470552
• LogD (pH = 7.4): -0.34957108
• Log P: 2.792536
• 摩尔折射率: 115.3905 cm^3
• 极化性: 39.78593 Å^3
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.76
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 6