4-{4-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 652453
• Molecular Formular: C17H19FN6
• Molecular Mass: 326.3713632
• Monoisotopic Mass: 326.16552286
• SMILES: c1(c2n(c3cc(ccc3C)F)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1c1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H19FN6/c1-12-2-3-13(18)10-16(12)23-9-8-20-17(23)15-11-24(22-21-15)14-4-6-19-7-5-14/h2-3,8-11,14,19H,4-7H2,1H3
• InChIKey: PGMWSSDXPUEOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(5-fluoro-2-methylphenyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76255786
• LogD (pH = 7.4): -0.11493346
• Log P: 2.4938967
• Molar Refractivity: 121.4104 cm^3
• Polarizability: 34.970062 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -2.73
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3