N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 600646
• Molecular Formular: C26H37N3O3
• Molecular Mass: 439.59028
• Monoisotopic Mass: 439.28349206
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC(C)C
• InChI: InChI=1S/C26H37N3O3/c1-18(2)15-29(26(31)23-14-19(3)20(4)27-25(23)30)16-21-10-12-28(13-11-21)17-22-8-6-7-9-24(22)32-5/h6-9,14,18,21H,10-13,15-17H2,1-5H3,(H,27,30)
• InChIKey: DTHYFHLUOLYZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19479115
• LogD (pH = 7.4): 1.9594586
• Log P: 2.9884603
• Molar Refractivity: 130.9254 cm^3
• Polarizability: 49.837864 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -5.44
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6