4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid

• ChemBase ID: 773695
• Molecular Formular: C17H15FN2O5
• Molecular Mass: 346.3098032
• Monoisotopic Mass: 346.09649981
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1nc(ccc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN2O5/c18-11-3-1-10(2-4-11)13-6-5-12(16(21)22)15(19-13)20-7-8-25-14(9-20)17(23)24/h1-6,14H,7-9H2,(H,21,22)(H,23,24)
• InChIKey: QVBOQWGQNYKDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid
• Synonyms: 4-[3-carboxy-6-(4-fluorophenyl)-2-pyridinyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.597486
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1352155
• LogD (pH = 7.4): -3.647473
• Log P: 0.9674292
• Molar Refractivity: 85.7844 cm^3
• Polarizability: 33.281536 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.08
• LOG S: -2.25
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 4