1-benzyl-N3-cyclohexyl-N3-methyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 645733
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(C1CCCCC1)C)C
• InChI: InChI=1S/C24H31N3O3/c1-17(2)25-23(29)20-15-27(14-18-10-6-4-7-11-18)16-21(22(20)28)24(30)26(3)19-12-8-5-9-13-19/h4,6-7,10-11,15-17,19H,5,8-9,12-14H2,1-3H3,(H,25,29)
• InChIKey: PQHSZAZHHLMBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclohexyl-N3-methyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclohexyl-N5-isopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclohexyl-N'-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1855543
• LogD (pH = 7.4): 3.1855555
• Log P: 3.1855555
• Molar Refractivity: 118.1884 cm^3
• Polarizability: 45.159084 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: 1.46
• LOG S: -5.85
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5