5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 562190
• Molecular Formular: C28H40N4O4
• Molecular Mass: 496.6416
• Monoisotopic Mass: 496.30495578
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C28H40N4O4/c1-20(2)9-10-29-27(34)24-18-31(16-21(3)4)19-25(26(24)33)28(35)32-13-11-30(12-14-32)17-22-7-6-8-23(15-22)36-5/h6-8,15,18-21H,9-14,16-17H2,1-5H3,(H,29,34)
• InChIKey: GMAZWYKLWOMSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-isobutyl-5-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.557591
• LogD (pH = 7.4): 3.1415575
• Log P: 3.1575716
• Molar Refractivity: 142.6865 cm^3
• Polarizability: 54.72986 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.81
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7