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

• ChemBase ID: 635931
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC=C)C(=O)NC1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3/c1-2-14-27-24(31)21-17-29(16-13-19-10-8-9-15-26-19)18-22(23(21)30)25(32)28-20-11-6-4-3-5-7-12-20/h2,8-10,15,17-18,20H,1,3-7,11-14,16H2,(H,27,31)(H,28,32)
• InChIKey: YPAADYVJHWPRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.877265
• LogD (pH = 7.4): 2.9092708
• Log P: 2.9096956
• Molar Refractivity: 124.5093 cm^3
• Polarizability: 47.630592 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -6.67
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8