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

• ChemBase ID: 10536
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: o1c(nc(n1)c1cnccc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C12H14N4O/c1-2-10(8-14-5-1)11-15-12(17-16-11)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2
• InChIKey: DYVVZZYZACPGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849925-01-5
• MDL Number: MFCD03426078
• PubChem SID: 160973843
• PubChem CID: 2761146

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1802762
• LogD (pH = 7.4): -1.1611894
• Log P: 1.1394417
• Molar Refractivity: 74.8006 cm^3
• Polarizability: 24.747614 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false