2-[4-(4-methylphenyl)-1H-imidazol-2-yl]piperidine dihydrochloride

• ChemBase ID: 283239
• Molecular Formular: C15H21Cl2N3
• Molecular Mass: 314.25334
• Monoisotopic Mass: 313.11125305
• SMILES: n1c([nH]cc1c1ccc(cc1)C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)c1c[nH]c(n1)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C15H19N3.2ClH/c1-11-5-7-12(8-6-11)14-10-17-15(18-14)13-4-2-3-9-16-13;;/h5-8,10,13,16H,2-4,9H2,1H3,(H,17,18);2*1H
• InChIKey: SUAATGJTTUTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-1H-imidazol-2-yl]piperidine dihydrochloride
• IUPAC Traditional name: 2-[4-(4-methylphenyl)-1H-imidazol-2-yl]piperidine dihydrochloride
• Synonyms: 2-[4-(4-methylphenyl)-1H-imidazol-2-yl]piperidine dihydrochloride

Database IDs

• MDL Number: MFCD20441770
• PubChem SID: 180668770
• PubChem CID: 54595688

CALCULATED PROPERTIES

• Acid pKa: 12.937742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48576424
• LogD (pH = 7.4): 2.2112048
• Log P: 3.0951107
• Molar Refractivity: 73.2805 cm^3
• Polarizability: 29.93761 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%