3-(4-phenyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 274351
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c([nH]cc1c1ccccc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-3,5-6,10,12,15H,4,7-9H2,(H,16,17)
• InChIKey: CJTNKQZBZFDTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 3-(4-phenyl-1H-imidazol-2-yl)piperidine
• Synonyms: 3-(4-phenyl-1H-imidazol-2-yl)piperidine

Database IDs

• MDL Number: MFCD12105876
• PubChem SID: 164330261
• PubChem CID: 43651045

CALCULATED PROPERTIES

• Acid pKa: 13.803227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2655951
• LogD (pH = 7.4): 0.023818435
• Log P: 2.2704015
• Molar Refractivity: 68.4953 cm^3
• Polarizability: 28.092113 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%