3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 307177
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1c(onc1c1ccccc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C13H15N3O/c1-2-5-10(6-3-1)12-15-13(17-16-12)11-7-4-8-14-9-11/h1-3,5-6,11,14H,4,7-9H2
• InChIKey: PGICGJBHAYXFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

Database IDs

• CAS Number: 851882-57-0
• MDL Number: MFCD08691547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7143699
• LogD (pH = 7.4): 0.62356013
• Log P: 2.5191483
• Molar Refractivity: 76.8035 cm^3
• Polarizability: 25.639252 Å^3
• Polar Surface Area: 50.95 Å^2