1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 635738
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(=O)cc(C(=O)NCCN2CC(CC2)c2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-23-12-9-17(14-19(23)24)20(25)21-10-13-22-11-8-18(15-22)16-6-4-3-5-7-16/h3-7,9,12,14,18H,2,8,10-11,13,15H2,1H3,(H,21,25)
• InChIKey: NYUPUDACKNMWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.728508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5547373
• LogD (pH = 7.4): 0.18418108
• Log P: 1.372352
• Molar Refractivity: 100.5354 cm^3
• Polarizability: 38.03574 Å^3
• Polar Surface Area: 52.65 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: 1.32
• LOG S: -2.8
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6