1-{4-fluoro-3-[3-(1H-imidazol-1-yl)propyl]phenyl}ethan-1-one

• ChemBase ID: 555966
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: n1cn(cc1)CCCc1cc(C(=O)C)ccc1F
• Canonical SMILES: Fc1ccc(cc1CCCn1cncc1)C(=O)C
• InChI: InChI=1S/C14H15FN2O/c1-11(18)12-4-5-14(15)13(9-12)3-2-7-17-8-6-16-10-17/h4-6,8-10H,2-3,7H2,1H3
• InChIKey: VPHRBECNFCFYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-fluoro-3-[3-(1H-imidazol-1-yl)propyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-fluoro-3-[3-(imidazol-1-yl)propyl]phenyl}ethanone
• Synonyms: 1-{4-fluoro-3-[3-(1H-imidazol-1-yl)propyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.173555
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.703638
• LogD (pH = 7.4): 2.1678035
• Log P: 2.2365043
• Molar Refractivity: 68.4973 cm^3
• Polarizability: 25.503775 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.92
• LOG S: -2.64
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5