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

• ChemBase ID: 660282
• Molecular Formular: C27H38N4O3
• Molecular Mass: 466.61562
• Monoisotopic Mass: 466.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C27H38N4O3/c1-3-4-17-30(2)27(34)24-20-31(18-15-21-12-10-11-16-28-21)19-23(25(24)32)26(33)29-22-13-8-6-5-7-9-14-22/h10-12,16,19-20,22H,3-9,13-15,17-18H2,1-2H3,(H,29,33)
• InChIKey: VAGFINIWTCBPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.69359
• LogD (pH = 7.4): 3.725596
• Log P: 3.7260208
• Molar Refractivity: 134.1169 cm^3
• Polarizability: 51.55381 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -6.91
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7