1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase ID: 253061
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(noc1CN1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CN1CCNCC1
• InChI: InChI=1S/C14H18N4O/c1-11-2-4-12(5-3-11)14-16-13(19-17-14)10-18-8-6-15-7-9-18/h2-5,15H,6-10H2,1H3
• InChIKey: VLTQMKPBOCRLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Synonyms: 1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD08691327
• PubChem SID: 164308971
• PubChem CID: 16227595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.043215
• LogD (pH = 7.4): 0.3575542
• Log P: 2.1665356
• Molar Refractivity: 85.7515 cm^3
• Polarizability: 29.008236 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%