2-(3,5-difluorophenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 483769
• Molecular Formular: C16H17F2N3O
• Molecular Mass: 305.3224864
• Monoisotopic Mass: 305.13396862
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H17F2N3O/c17-13-6-11(7-14(18)9-13)8-15(22)21-5-1-2-12(10-21)16-19-3-4-20-16/h3-4,6-7,9,12H,1-2,5,8,10H2,(H,19,20)
• InChIKey: WETCIXHYRLTDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3,5-difluorophenyl)acetyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2109907
• LogD (pH = 7.4): 1.9242853
• Log P: 1.9670118
• Molar Refractivity: 78.4517 cm^3
• Polarizability: 29.502327 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.53
• LOG S: -2.73
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3