4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine

• ChemBase ID: 853212
• Molecular Formular: C17H14F4N2O2
• Molecular Mass: 354.2988728
• Monoisotopic Mass: 354.09914058
• SMILES: c1(C(F)(F)F)c(c2ncc(C(=O)N3CCOCC3)cc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H14F4N2O2/c18-12-2-3-13(14(9-12)17(19,20)21)15-4-1-11(10-22-15)16(24)23-5-7-25-8-6-23/h1-4,9-10H,5-8H2
• InChIKey: CMJHWPZQJDQDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine
• Synonyms: 4-({6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridin-3-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8883305
• LogD (pH = 7.4): 2.888687
• Log P: 2.8886914
• Molar Refractivity: 82.8017 cm^3
• Polarizability: 31.357536 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.87
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3