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

• ChemBase ID: 650140
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-(1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3470552
• LogD (pH = 7.4): -0.34957108
• Log P: 2.792536
• Molar Refractivity: 115.3905 cm^3
• Polarizability: 39.78593 Å^3
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.13
• LOG S: -4.76
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 6