1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 781195
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(=O)c(cn(c1)CC1N(CCC1)CC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCN1CCCC1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-2-21-10-6-7-14(21)11-20-12-16(19(23)24)18(22)17(13-20)25-15-8-4-3-5-9-15/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: FFOFHEMENFSLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8087482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.091157846
• LogD (pH = 7.4): -0.1145704
• Log P: -0.08708731
• Molar Refractivity: 95.1916 cm^3
• Polarizability: 36.25872 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.1
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6