1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3,3,3-trifluoropropan-1-one

• ChemBase ID: 866012
• Molecular Formular: C15H23F3N4O
• Molecular Mass: 332.3645296
• Monoisotopic Mass: 332.18239604
• SMILES: c1(C2CN(C(=O)CC(F)(F)F)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-20(2)8-9-21-7-5-19-14(21)12-4-3-6-22(11-12)13(23)10-15(16,17)18/h5,7,12H,3-4,6,8-11H2,1-2H3
• InChIKey: KCWFAUHITBPMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3,3,3-trifluoropropan-1-one
• Synonyms: N,N-dimethyl-2-{2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.869767
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.330232
• LogD (pH = 7.4): -0.37490252
• Log P: 1.0648476
• Molar Refractivity: 81.7722 cm^3
• Polarizability: 30.480947 Å^3
• Polar Surface Area: 41.37 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: 1.37
• LOG S: -2.79
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6