3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride

• ChemBase ID: 267227
• Molecular Formular: C13H15ClFN3O
• Molecular Mass: 283.7291032
• Monoisotopic Mass: 283.08876802
• SMILES: n1c(noc1C1CNCCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C13H14FN3O.ClH/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10;/h3-6,10,15H,1-2,7-8H2;1H
• InChIKey: KTHGOGJDJNSQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040155
• PubChem SID: 164323137
• PubChem CID: 47002965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56742644
• LogD (pH = 7.4): 0.77043384
• Log P: 2.666119
• Molar Refractivity: 77.0199 cm^3
• Polarizability: 25.309013 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%