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

• ChemBase ID: 839493
• Molecular Formular: C26H36N4O4
• Molecular Mass: 468.58844
• Monoisotopic Mass: 468.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C26H36N4O4/c1-3-19(18-34-2)28-25(32)22-16-30(15-21-13-9-10-14-27-21)17-23(24(22)31)26(33)29-20-11-7-5-4-6-8-12-20/h9-10,13-14,16-17,19-20H,3-8,11-12,15,18H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: JIOFJRIWLARXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-(1-methoxybutan-2-yl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-(1-methoxybutan-2-yl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[1-(methoxymethyl)propyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8161654
• LogD (pH = 7.4): 2.8333313
• Log P: 2.833555
• Molar Refractivity: 130.6335 cm^3
• Polarizability: 50.489742 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -5.99
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7