N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 588779
• Molecular Formular: C24H29F3N4O3
• Molecular Mass: 478.5072696
• Monoisotopic Mass: 478.21917547
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C24H29F3N4O3/c1-2-3-12-29-22(33)17-14-31(16-9-5-4-6-10-16)15-18(20(17)32)23(34)30-21(24(25,26)27)19-11-7-8-13-28-19/h7-8,11,13-16,21H,2-6,9-10,12H2,1H3,(H,29,33)(H,30,34)
• InChIKey: GEMUIPQFWGLZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-butyl-1-cyclohexyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5350296
• LogD (pH = 7.4): 3.5385883
• Log P: 3.5432472
• Molar Refractivity: 120.5142 cm^3
• Polarizability: 45.38805 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -7.92
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6