N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 710462
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CC(CCC1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-24-22(28)19-15-25(13-11-18-9-5-4-6-10-18)16-20(21(19)27)23(29)26-12-7-8-17(2)14-26/h4-6,9-10,15-17H,3,7-8,11-14H2,1-2H3,(H,24,28)
• InChIKey: SDHOOGOBKXVRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: N-ethyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4737089
• LogD (pH = 7.4): 2.47371
• Log P: 2.47371
• Molar Refractivity: 114.124 cm^3
• Polarizability: 43.244446 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -5.95
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5