N5-cyclooctyl-N3,N3-diethyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 451261
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C26H36N4O3/c1-3-30(4-2)26(33)23-19-29(17-15-20-12-10-11-16-27-20)18-22(24(23)31)25(32)28-21-13-8-6-5-7-9-14-21/h10-12,16,18-19,21H,3-9,13-15,17H2,1-2H3,(H,28,32)
• InChIKey: UIPKHZJFIYRCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0833068
• LogD (pH = 7.4): 3.1153128
• Log P: 3.115738
• Molar Refractivity: 129.7405 cm^3
• Polarizability: 49.713337 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -6.36
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6