5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 780329
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C29H34N4O3/c1-22-10-12-23(13-11-22)19-31-28(35)25-20-32(18-14-24-9-5-6-15-30-24)21-26(27(25)34)29(36)33-16-7-3-2-4-8-17-33/h5-6,9-13,15,20-21H,2-4,7-8,14,16-19H2,1H3,(H,31,35)
• InChIKey: FVQFSMVSHYMAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 5-(1-azocanylcarbonyl)-N-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0436535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.658681
• LogD (pH = 7.4): 3.6906872
• Log P: 3.691112
• Molar Refractivity: 141.0249 cm^3
• Polarizability: 53.70091 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -7.08
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7