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

• ChemBase ID: 255144
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(onc1c1ccc(cc1)C)C(N1CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(N1CCNCC1)C
• InChI: InChI=1S/C15H20N4O/c1-11-3-5-13(6-4-11)14-17-15(20-18-14)12(2)19-9-7-16-8-10-19/h3-6,12,16H,7-10H2,1-2H3
• InChIKey: AKDBATIICVWIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971451
• PubChem SID: 164311054
• PubChem CID: 43810545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5211858
• LogD (pH = 7.4): 0.88112915
• Log P: 2.6910315
• Molar Refractivity: 90.2454 cm^3
• Polarizability: 30.851444 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%