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

• ChemBase ID: 672377
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)27-24(31)21-16-29(15-13-19-10-8-9-14-26-19)17-22(23(21)30)25(32)28-20-11-6-4-3-5-7-12-20/h8-10,14,16-18,20H,3-7,11-13,15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: CBEABVOIGCUDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.919398
• LogD (pH = 7.4): 2.9514039
• Log P: 2.9518287
• Molar Refractivity: 124.514 cm^3
• Polarizability: 47.87331 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -6.7
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6