1-cyclohexyl-N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 566578
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccc(cc1)F)C)C1CCCCC1
• InChI: InChI=1S/C22H26FN3O3/c1-14(15-8-10-16(23)11-9-15)25-22(29)19-13-26(17-6-4-3-5-7-17)12-18(20(19)27)21(28)24-2/h8-14,17H,3-7H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: SMQBNXWWVMWQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-[1-(4-fluorophenyl)ethyl]-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.747773
• LogD (pH = 7.4): 2.747773
• Log P: 2.7477732
• Molar Refractivity: 108.7595 cm^3
• Polarizability: 41.165104 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -6.67
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5