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

• ChemBase ID: 798894
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: o1c(nnc1c1ccncc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc(o1)c1ccncc1
• InChI: InChI=1S/C12H14N4O/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10/h1-2,5-6,10,14H,3-4,7-8H2
• InChIKey: YHLMXXMMZLBIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 732978-38-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2154613
• LogD (pH = 7.4): -2.3322582
• Log P: -0.011574019
• Molar Refractivity: 74.8006 cm^3
• Polarizability: 24.748207 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%