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

• ChemBase ID: 610387
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N(Cc1ccccc1)C)NC1CCCCCCC1
• InChI: InChI=1S/C29H34N4O3/c1-32(18-22-12-6-5-7-13-22)29(36)26-21-33(19-24-16-10-11-17-30-24)20-25(27(26)34)28(35)31-23-14-8-3-2-4-9-15-23/h5-7,10-13,16-17,20-21,23H,2-4,8-9,14-15,18-19H2,1H3,(H,31,35)
• InChIKey: HQEABHADVQFVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8721929
• LogD (pH = 7.4): 3.8893588
• Log P: 3.8895824
• Molar Refractivity: 140.1565 cm^3
• Polarizability: 53.85255 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: 2.43
• LOG S: -6.94
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7