1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase ID: 31938
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c(noc1CN1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C13H16N4O/c1-2-4-11(5-3-1)13-15-12(18-16-13)10-17-8-6-14-7-9-17/h1-5,14H,6-10H2
• InChIKey: BZMOIVZLALQBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• Synonyms: 1-(3-Phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperazine

Database IDs

• MDL Number: MFCD11053235
• PubChem SID: 160995245
• PubChem CID: 28819135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5429999
• LogD (pH = 7.4): -0.14223905
• Log P: 1.6667287
• Molar Refractivity: 80.7103 cm^3
• Polarizability: 27.244385 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false