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

• ChemBase ID: 38138
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: o1c(C2CNCCC2)nc(n1)c1ccccc1.Cl
• Canonical SMILES: C1CCC(CN1)c1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/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;1H
• InChIKey: DGTWLJMHHBFHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028442
• PubChem SID: 161001445
• PubChem CID: 46737061

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false