4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid

• ChemBase ID: 587728
• Molecular Formular: C15H14FN3O3
• Molecular Mass: 303.2883632
• Monoisotopic Mass: 303.10191954
• SMILES: n1c(c(cnc1c1ccc(C(=O)O)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14FN3O3/c16-12-9-17-13(10-1-3-11(4-2-10)15(20)21)18-14(12)19-5-7-22-8-6-19/h1-4,9H,5-8H2,(H,20,21)
• InChIKey: SWHMAXXCYAVSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• Synonyms: 4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0279202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9480957
• LogD (pH = 7.4): -0.6394558
• Log P: 2.0989747
• Molar Refractivity: 89.4226 cm^3
• Polarizability: 29.342049 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.05
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3