2-{4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid

• ChemBase ID: 479134
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: N1(C(=O)c2cnc(C(F)(F)F)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)10-2-1-8(6-17-10)12(21)18-3-4-22-7-9(18)5-11(19)20/h1-2,6,9H,3-5,7H2,(H,19,20)
• InChIKey: PABNKXXVDUODHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid
• Synonyms: (4-{[6-(trifluoromethyl)-3-pyridinyl]carbonyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5053413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1132679
• LogD (pH = 7.4): -2.5003357
• Log P: 0.8735273
• Molar Refractivity: 67.9033 cm^3
• Polarizability: 25.297949 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.65
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3