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

• ChemBase ID: 265640
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: [nH]1c(nc(c1c1ccccc1)CC)C1CCNCC1
• Canonical SMILES: CCc1nc([nH]c1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C16H21N3/c1-2-14-15(12-6-4-3-5-7-12)19-16(18-14)13-8-10-17-11-9-13/h3-7,13,17H,2,8-11H2,1H3,(H,18,19)
• InChIKey: LEPXOENTQZPBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12745900
• PubChem SID: 164321550
• PubChem CID: 43650708

CALCULATED PROPERTIES

• Acid pKa: 13.631925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5222561
• LogD (pH = 7.4): -0.097869046
• Log P: 2.480551
• Molar Refractivity: 78.1172 cm^3
• Polarizability: 31.692389 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%