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

• ChemBase ID: 256372
• Molecular Formular: C16H24Cl2N4O
• Molecular Mass: 359.29396
• Monoisotopic Mass: 358.13271677
• SMILES: n1c(noc1CCCN1CCNCC1)c1ccc(cc1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H22N4O.2ClH/c1-13-4-6-14(7-5-13)16-18-15(21-19-16)3-2-10-20-11-8-17-9-12-20;;/h4-7,17H,2-3,8-12H2,1H3;2*1H
• InChIKey: GJTISIOGZZGHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686871
• PubChem SID: 164312282
• PubChem CID: 43810636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6451997
• LogD (pH = 7.4): 0.77761996
• Log P: 2.6316156
• Molar Refractivity: 95.2059 cm^3
• Polarizability: 32.61619 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%