6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid

• ChemBase ID: 839764
• Molecular Formular: C17H15F3N2O3
• Molecular Mass: 352.3078096
• Monoisotopic Mass: 352.10347701
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: OC(=O)c1ccc(nc1N1CCOC(C1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H15F3N2O3/c18-17(19,20)14-10-22(8-9-25-14)15-12(16(23)24)6-7-13(21-15)11-4-2-1-3-5-11/h1-7,14H,8-10H2,(H,23,24)
• InChIKey: JPMOINOUBIDQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• Synonyms: 6-phenyl-2-[2-(trifluoromethyl)morpholin-4-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7093098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.281474
• LogD (pH = 7.4): 0.96019375
• Log P: 2.4493206
• Molar Refractivity: 84.8584 cm^3
• Polarizability: 32.275337 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.96
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4