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

• ChemBase ID: 722130
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: C(C1CN(Cc2cc(OCc3ncccc3)ccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1cccc(c1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)17-12-23(8-9-24-17)11-14-4-3-6-16(10-14)25-13-15-5-1-2-7-22-15/h1-7,10,17H,8-9,11-13H2
• InChIKey: ORFYRAJNBXGWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7306535
• LogD (pH = 7.4): 3.1332176
• Log P: 3.1416068
• Molar Refractivity: 87.1922 cm^3
• Polarizability: 33.28694 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -1.48
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6