3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol

• ChemBase ID: 675532
• Molecular Formular: C18H17F3N2O3
• Molecular Mass: 366.3343896
• Monoisotopic Mass: 366.11912707
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c(nccc1)O
• Canonical SMILES: O=C(c1cccnc1O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-4-1-3-12(9-13)10-14-11-23(7-8-26-14)17(25)15-5-2-6-22-16(15)24/h1-6,9,14H,7-8,10-11H2,(H,22,24)
• InChIKey: IPVPOSNQRRCASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol
• Synonyms: 3-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.014106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7266757
• LogD (pH = 7.4): 3.7256672
• Log P: 3.7267075
• Molar Refractivity: 89.1533 cm^3
• Polarizability: 32.807987 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: 0.8
• LOG S: -2.55
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4