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

• ChemBase ID: 582258
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-18-11-17(12-20(25)23-18)21(26)22-13-16-6-8-19(9-7-16)24-10-4-5-15(2)14-24/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: OKJGWFPCRLEYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3114586
• LogD (pH = 7.4): 2.634815
• Log P: 2.6411002
• Molar Refractivity: 106.7613 cm^3
• Polarizability: 39.56386 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.52
• LOG S: -3.93
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5