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

• ChemBase ID: 423994
• Molecular Formular: C25H34N4O4
• Molecular Mass: 454.56186
• Monoisotopic Mass: 454.25800559
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCOC)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H34N4O4/c1-33-16-14-27-24(31)21-17-29(15-12-19-9-7-8-13-26-19)18-22(23(21)30)25(32)28-20-10-5-3-2-4-6-11-20/h7-9,13,17-18,20H,2-6,10-12,14-16H2,1H3,(H,27,31)(H,28,32)
• InChIKey: JPHXLHLMCZXBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0990396
• LogD (pH = 7.4): 2.1310453
• Log P: 2.1314704
• Molar Refractivity: 126.3901 cm^3
• Polarizability: 48.5788 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: 1.14
• LOG S: -6.11
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8