1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 556877
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(c(=O)n(Cc2n(cnc2)C2CCCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)14-7-4-8-21(15(14)23)10-13-9-20-11-22(13)12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2
• InChIKey: OBQALPXQGVEGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0810816
• LogD (pH = 7.4): 2.51914
• Log P: 2.5494664
• Molar Refractivity: 81.5874 cm^3
• Polarizability: 29.56372 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.44
• LOG S: -3.66
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 4