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

• ChemBase ID: 500072
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H32N4O3/c1-20-6-8-22(9-7-20)17-30-27(34)24-18-31(14-12-23-5-3-4-13-29-23)19-25(26(24)33)28(35)32-15-10-21(2)11-16-32/h3-9,13,18-19,21H,10-12,14-17H2,1-2H3,(H,30,34)
• InChIKey: SBISPMLJDKRTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 136.3715 cm^3
• Polarizability: 51.85946 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.976896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.056563
• LogD (pH = 7.4): 3.088569
• Log P: 3.0889938

供应商提供(Chembridge)

• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -7.41