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

• ChemBase ID: 830332
• Molecular Formular: C27H38N4O4
• Molecular Mass: 482.61502
• Monoisotopic Mass: 482.28930572
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCCOCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOCCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H38N4O4/c1-2-35-18-10-16-29-26(33)23-19-31(17-14-21-11-8-9-15-28-21)20-24(25(23)32)27(34)30-22-12-6-4-3-5-7-13-22/h8-9,11,15,19-20,22H,2-7,10,12-14,16-18H2,1H3,(H,29,33)(H,30,34)
• InChIKey: VYHSNTJHDFDGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5158072
• LogD (pH = 7.4): 2.5478132
• Log P: 2.548238
• Molar Refractivity: 136.0041 cm^3
• Polarizability: 52.255215 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -7.14
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 9