1-benzyl-N3-cyclohexyl-N5-ethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 720039
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-24-22(28)19-15-26(14-17-10-6-4-7-11-17)16-20(21(19)27)23(29)25(2)18-12-8-5-9-13-18/h4,6-7,10-11,15-16,18H,3,5,8-9,12-14H2,1-2H3,(H,24,28)
• InChIKey: ZPLCECIMIQNYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7689793
• LogD (pH = 7.4): 2.7689803
• Log P: 2.7689803
• Molar Refractivity: 113.7696 cm^3
• Polarizability: 43.31829 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -5.58
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5