methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate

• ChemBase ID: 507645
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: C(C1CN(c2ncc(C(=O)OC)cc2)CCO1)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-19-11(18)8-2-3-10(16-6-8)17-4-5-20-9(7-17)12(13,14)15/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: QNFWCFCQGLKTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• Synonyms: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2203026
• LogD (pH = 7.4): 2.2574189
• Log P: 2.2579145
• Molar Refractivity: 64.8633 cm^3
• Polarizability: 23.705206 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -2.85
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4