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

• ChemBase ID: 10533
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: o1c(nnc1C1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C13H15N3O/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-5,11,14H,6-9H2
• InChIKey: HGVYYGIMDHYGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 280110-78-3
• MDL Number: MFCD03426083
• PubChem SID: 160973840
• PubChem CID: 2761150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.997542
• LogD (pH = 7.4): -1.116368
• Log P: 1.2060984
• Molar Refractivity: 76.9575 cm^3
• Polarizability: 25.641548 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C; 89-91°C

Safety Information

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

Product Information

• Purity: 93%