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

• ChemBase ID: 516025
• Molecular Formular: C26H36N4O4
• Molecular Mass: 468.58844
• Monoisotopic Mass: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCCOC)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H36N4O4/c1-34-17-9-15-28-25(32)22-18-30(16-13-20-10-7-8-14-27-20)19-23(24(22)31)26(33)29-21-11-5-3-2-4-6-12-21/h7-8,10,14,18-19,21H,2-6,9,11-13,15-17H2,1H3,(H,28,32)(H,29,33)
• InChIKey: FJYBJPOAWWUASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770385
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1589992
• LogD (pH = 7.4): 2.1910052
• Log P: 2.19143
• Molar Refractivity: 131.2555 cm^3
• Polarizability: 50.416725 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -6.5
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 9