4-(4-methylphenoxy)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 597631
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccc(cc2)C)c[nH]c(=O)cc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-2-5-15(6-3-13)26-19(18(24)25)8-10-21(11-9-19)17(23)14-4-7-16(22)20-12-14/h2-7,12H,8-11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: LYOVHMGMXDPGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-methylphenoxy)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8290505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7100999
• LogD (pH = 7.4): -2.2849822
• Log P: 0.9640883
• Molar Refractivity: 94.8099 cm^3
• Polarizability: 35.911358 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.35
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 4