3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase ID: 793454
• Molecular Formular: C17H20F3N3O2
• Molecular Mass: 355.3548096
• Monoisotopic Mass: 355.15076156
• SMILES: n1c(noc1CN1CC(COC)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-24-11-12-3-2-8-23(9-12)10-15-21-16(22-25-15)13-4-6-14(7-5-13)17(18,19)20/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: SHKRXCXGNHKOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• Synonyms: 3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2660735
• LogD (pH = 7.4): 2.9944284
• Log P: 3.5134983
• Molar Refractivity: 99.1233 cm^3
• Polarizability: 33.021183 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.47
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4