1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]piperazine hydrochloride

• ChemBase ID: 255309
• Molecular Formular: C16H23ClN4O
• Molecular Mass: 322.83302
• Monoisotopic Mass: 322.15603906
• SMILES: n1c(noc1CCCN1CCNCC1)Cc1ccccc1.Cl
• Canonical SMILES: N1CCN(CC1)CCCc1onc(n1)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H22N4O.ClH/c1-2-5-14(6-3-1)13-15-18-16(21-19-15)7-4-10-20-11-8-17-9-12-20;/h1-3,5-6,17H,4,7-13H2;1H
• InChIKey: RRMIDQXHQLXAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]piperazine hydrochloride
• Synonyms: 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971527
• PubChem SID: 164311219
• PubChem CID: 43810564

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.151943
• LogD (pH = 7.4): 0.26118746
• Log P: 2.0945864
• Molar Refractivity: 84.0999 cm^3
• Polarizability: 31.92435 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%