4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 10537
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: o1c(nc(n1)c1ccncc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C12H14N4O/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-2,5-6,10,14H,3-4,7-8H2
• InChIKey: OAAGDVLVOKMRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 4-[3-(Pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidine; 5-(Piperidin-4-yl)-3-(pyridin-4-yl)-1,2,4-oxadiazole; 4-[5-(Piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine; 4-[5-(Piperidin-4-yl)-[1,2,4]-oxadiazol-3-yl]-pyridine

Database IDs

• CAS Number: 276237-03-7
• MDL Number: MFCD03426075
• PubChem SID: 160973844
• PubChem CID: 2761143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1751769
• LogD (pH = 7.4): -1.1618845
• Log P: 1.1394417
• Molar Refractivity: 74.8006 cm^3
• Polarizability: 24.746044 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 82-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false