2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 269009
• Molecular Formular: C14H16FN3
• Molecular Mass: 245.2953432
• Monoisotopic Mass: 245.13282575
• SMILES: [nH]1c(ncc1c1cc(F)ccc1)C1NCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cnc([nH]1)C1CCCCN1
• InChI: InChI=1S/C14H16FN3/c15-11-5-3-4-10(8-11)13-9-17-14(18-13)12-6-1-2-7-16-12/h3-5,8-9,12,16H,1-2,6-7H2,(H,17,18)
• InChIKey: XISYJXAIEKMGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 2-[4-(3-fluorophenyl)-3H-imidazol-2-yl]piperidine
• Synonyms: 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD12105906
• PubChem SID: 164324919
• PubChem CID: 43651131

CALCULATED PROPERTIES

• Acid pKa: 11.391379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20243013
• LogD (pH = 7.4): 1.491194
• Log P: 2.2585418
• Molar Refractivity: 68.7052 cm^3
• Polarizability: 27.74091 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%