4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidine hydrochloride

• ChemBase ID: 266001
• Molecular Formular: C15H20ClN3
• Molecular Mass: 277.7924
• Monoisotopic Mass: 277.13457534
• SMILES: [nH]1c(nc(c1c1ccccc1)C)C1CCNCC1.Cl
• Canonical SMILES: Cc1nc([nH]c1c1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C15H19N3.ClH/c1-11-14(12-5-3-2-4-6-12)18-15(17-11)13-7-9-16-10-8-13;/h2-6,13,16H,7-10H2,1H3,(H,17,18);1H
• InChIKey: TYFALBXZYCMKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidine hydrochloride
• Synonyms: 4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD14705884
• PubChem SID: 164321911
• PubChem CID: 47002564

CALCULATED PROPERTIES

• Acid pKa: 13.748126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2683904
• LogD (pH = 7.4): -0.8033977
• Log P: 1.7800151
• Molar Refractivity: 73.4903 cm^3
• Polarizability: 29.845655 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%