2-(4-fluorophenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase ID: 490951
• Molecular Formular: C16H20FN3OS
• Molecular Mass: 321.4129032
• Monoisotopic Mass: 321.1311115
• SMILES: n1c(onc1CSC)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3OS/c1-22-11-15-18-16(21-19-15)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: YBCJPFZUAPZEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• Synonyms: 2-(4-fluorophenyl)-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9335237
• LogD (pH = 7.4): 3.6598983
• Log P: 3.6845627
• Molar Refractivity: 88.2896 cm^3
• Polarizability: 33.289062 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -3.32
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5