5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine

• ChemBase ID: 446027
• Molecular Formular: C20H22F3N3O
• Molecular Mass: 377.4033896
• Monoisotopic Mass: 377.171497
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N3O/c1-3-14-11-24-13(2)25-19(14)26-10-4-5-16(12-26)18(27)15-6-8-17(9-7-15)20(21,22)23/h6-9,11,16H,3-5,10,12H2,1-2H3
• InChIKey: IGZFTFFFYJKOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine
• Synonyms: [1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.226038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2042985
• LogD (pH = 7.4): 4.985508
• Log P: 5.0172687
• Molar Refractivity: 99.7497 cm^3
• Polarizability: 36.045376 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -5.53
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4