N3-cyclohexyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 850847
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N(C1CCCCC1)C)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-31(23-15-8-5-9-16-23)28(35)25-20-32(18-22-14-10-11-17-29-22)19-24(26(25)33)27(34)30-21-12-6-3-2-4-7-13-21/h10-11,14,17,19-21,23H,2-9,12-13,15-16,18H2,1H3,(H,30,34)
• InChIKey: QFQHXQVSIMWCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-N'-cyclooctyl-N-methyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9469895
• LogD (pH = 7.4): 3.9641562
• Log P: 3.9643798
• Molar Refractivity: 136.5581 cm^3
• Polarizability: 52.74128 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -7.05
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6