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

• ChemBase ID: 775484
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C25H34N4O3/c1-3-29(4-2)25(32)22-18-28(16-20-14-10-11-15-26-20)17-21(23(22)30)24(31)27-19-12-8-6-5-7-9-13-19/h10-11,14-15,17-19H,3-9,12-13,16H2,1-2H3,(H,27,31)
• InChIKey: WGVOVLDVVGTBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8613355
• LogD (pH = 7.4): 2.8785014
• Log P: 2.878725
• Molar Refractivity: 125.0411 cm^3
• Polarizability: 47.946835 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -5.38
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5