1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 777569
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-9-11-22(12-10-20)15-30-28(34)25-18-31(17-23-7-4-8-24(14-23)36-3)19-26(27(25)33)29(35)32-13-5-6-21(2)16-32/h4,7-12,14,18-19,21H,5-6,13,15-17H2,1-3H3,(H,30,34)
• InChIKey: LCQABEAPEONGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-(4-methylbenzyl)-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.908463
• LogD (pH = 7.4): 3.908464
• Log P: 3.908464
• Molar Refractivity: 140.7374 cm^3
• Polarizability: 53.50769 Å^3
• Polar Surface Area: 78.95 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: 2.69
• LOG S: -6.96
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6