1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase ID: 768721
• Molecular Formular: C14H19F4N3O2
• Molecular Mass: 337.3131728
• Monoisotopic Mass: 337.14133974
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)COCC(C(F)F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H19F4N3O2/c1-20-7-4-19-12(20)10-2-5-21(6-3-10)11(22)8-23-9-14(17,18)13(15)16/h4,7,10,13H,2-3,5-6,8-9H2,1H3
• InChIKey: OQAFMKYCERSXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.813074
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21200353
• LogD (pH = 7.4): 0.8752602
• Log P: 0.90789366
• Molar Refractivity: 74.0295 cm^3
• Polarizability: 27.795174 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -2.68
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6