5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 278056
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: c1(nc(on1)C1CCNCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)C1CCNCC1
• InChI: InChI=1S/C8H12N4O2/c9-6(13)7-11-8(14-12-7)5-1-3-10-4-2-5/h5,10H,1-4H2,(H2,9,13)
• InChIKey: NCUCFYOWXBVYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD19982493
• PubChem SID: 164333966
• PubChem CID: 54594816

CALCULATED PROPERTIES

• Acid pKa: 12.281681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.818322
• LogD (pH = 7.4): -2.7939217
• Log P: -0.5060729
• Molar Refractivity: 50.2857 cm^3
• Polarizability: 18.332558 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.926

Product Information

• Purity: 95%