6-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 563559
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H33N3O2/c1-4-22-14-21(15-23(28)25-22)24(29)26(3)16-19-9-7-12-27(17-19)13-11-20-10-6-5-8-18(20)2/h5-6,8,10,14-15,19H,4,7,9,11-13,16-17H2,1-3H3,(H,25,28)
• InChIKey: QNPRRLBXAFJMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.950153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48104316
• LogD (pH = 7.4): 0.8882813
• Log P: 2.7352636
• Molar Refractivity: 120.5823 cm^3
• Polarizability: 45.331726 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.38
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7