2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 748616
• Molecular Formular: C19H21F3N2O2
• Molecular Mass: 366.3774496
• Monoisotopic Mass: 366.15551258
• SMILES: C(Oc1c(CN2CCC(CC2)OCc2ncccc2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c20-19(21,22)26-18-7-2-1-5-15(18)13-24-11-8-17(9-12-24)25-14-16-6-3-4-10-23-16/h1-7,10,17H,8-9,11-14H2
• InChIKey: QEXIAMAZCWLHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 2-[({1-[2-(trifluoromethoxy)benzyl]piperidin-4-yl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0983007
• LogD (pH = 7.4): 3.644788
• Log P: 3.895213
• Molar Refractivity: 88.08 cm^3
• Polarizability: 35.113106 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -2.5
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7