2-(2-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 739148
• Molecular Formular: C23H25F3N4O
• Molecular Mass: 430.4660096
• Monoisotopic Mass: 430.1980461
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCCC1CCc1ccccn1)(F)F
• InChI: InChI=1S/C23H25F3N4O/c24-23(25,26)18-7-5-6-17(14-18)15-21-28-22(31-29-21)16-30-13-4-2-9-20(30)11-10-19-8-1-3-12-27-19/h1,3,5-8,12,14,20H,2,4,9-11,13,15-16H2
• InChIKey: FYGPCVMMIZSISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-{2-[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinyl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9937966
• LogD (pH = 7.4): 4.6820307
• Log P: 5.060732
• Molar Refractivity: 113.0639 cm^3
• Polarizability: 41.945965 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -5.28
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7