1-{[2-(2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol

• ChemBase ID: 750903
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: c1(c2c(c(OC)ccc2)F)n(CC2(O)CCCCC2)ccn1
• Canonical SMILES: COc1cccc(c1F)c1nccn1CC1(O)CCCCC1
• InChI: InChI=1S/C17H21FN2O2/c1-22-14-7-5-6-13(15(14)18)16-19-10-11-20(16)12-17(21)8-3-2-4-9-17/h5-7,10-11,21H,2-4,8-9,12H2,1H3
• InChIKey: GAJYLLFUOZLKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{[2-(2-fluoro-3-methoxyphenyl)imidazol-1-yl]methyl}cyclohexan-1-ol
• Synonyms: 1-{[2-(2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.764919
• LogD (pH = 7.4): 3.1134014
• Log P: 3.12119
• Molar Refractivity: 92.8868 cm^3
• Polarizability: 32.29097 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.39
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4