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

• ChemBase ID: 307178
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1c(noc1C1CNCCC1)c1cnccc1
• Canonical SMILES: C1CCC(CN1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C12H14N4O/c1-3-9(7-13-5-1)11-15-12(17-16-11)10-4-2-6-14-8-10/h1,3,5,7,10,14H,2,4,6,8H2
• InChIKey: WJABBJUGFLNJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915924-54-8
• MDL Number: MFCD08691548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9535806
• LogD (pH = 7.4): -0.6090944
• Log P: 1.2853813
• Molar Refractivity: 74.6466 cm^3
• Polarizability: 24.747505 Å^3
• Polar Surface Area: 63.84 Å^2