(4-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}phenyl)methanamine

• ChemBase ID: 387413
• Molecular Formular: C17H16FN3
• Molecular Mass: 281.3274432
• Monoisotopic Mass: 281.13282575
• SMILES: c1(n(ccn1)Cc1ccc(cc1)CN)c1c(F)cccc1
• Canonical SMILES: NCc1ccc(cc1)Cn1ccnc1c1ccccc1F
• InChI: InChI=1S/C17H16FN3/c18-16-4-2-1-3-15(16)17-20-9-10-21(17)12-14-7-5-13(11-19)6-8-14/h1-10H,11-12,19H2
• InChIKey: MFKDYXBZFBJHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}phenyl)methanamine
• IUPAC Traditional name: (4-{[2-(2-fluorophenyl)imidazol-1-yl]methyl}phenyl)methanamine
• Synonyms: (4-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}benzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2620332
• LogD (pH = 7.4): 1.0151769
• Log P: 3.0961657
• Molar Refractivity: 92.3135 cm^3
• Polarizability: 31.790834 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -1.76
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4