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

• ChemBase ID: 703978
• Molecular Formular: C26H36N4O4
• Molecular Mass: 468.58844
• Monoisotopic Mass: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCOC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(OCCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H36N4O4/c1-19(2)34-15-14-28-25(32)22-17-30(16-21-12-8-9-13-27-21)18-23(24(22)31)26(33)29-20-10-6-4-3-5-7-11-20/h8-9,12-13,17-20H,3-7,10-11,14-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: DLSPKMDEQJYBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.675106
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6504512
• LogD (pH = 7.4): 2.6676168
• Log P: 2.6678405
• Molar Refractivity: 130.8581 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: -6.59
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8