1-[1-(3-methoxyphenyl)-1H-imidazol-2-yl]piperazine

• ChemBase ID: 117288
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(n(c2cc(OC)ccc2)ccn1)N1CCNCC1
• Canonical SMILES: COc1cccc(c1)n1ccnc1N1CCNCC1
• InChI: InChI=1S/C14H18N4O/c1-19-13-4-2-3-12(11-13)18-10-7-16-14(18)17-8-5-15-6-9-17/h2-4,7,10-11,15H,5-6,8-9H2,1H3
• InChIKey: NOAGBGRPGGAYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methoxyphenyl)-1H-imidazol-2-yl]piperazine
• IUPAC Traditional name: 1-[1-(3-methoxyphenyl)imidazol-2-yl]piperazine
• Synonyms: 1-[1-(3-Methoxy-phenyl)-1H-imidazol-2-yl]-piperazine

Database IDs

• MDL Number: MFCD09864163
• PubChem SID: 162101999
• PubChem CID: 45496552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3481724
• LogD (pH = 7.4): 0.1200898
• Log P: 1.622
• Molar Refractivity: 85.1269 cm^3
• Polarizability: 29.236357 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.218

Product Information

• Purity: 95+%