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

• ChemBase ID: 268636
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: n1c(onc1c1ccccc1)C1NCCCC1.Cl
• Canonical SMILES: C1CCC(NC1)c1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/c1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;/h1-3,6-7,11,14H,4-5,8-9H2;1H
• InChIKey: ROFYGEGVRCJVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622168
• PubChem SID: 164324546
• PubChem CID: 47003378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83741474
• LogD (pH = 7.4): 2.4639742
• Log P: 2.8094113
• Molar Refractivity: 76.5475 cm^3
• Polarizability: 25.718311 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%