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

• ChemBase ID: 316842
• Molecular Formular: C15H17ClFN3O
• Molecular Mass: 309.7663832
• Monoisotopic Mass: 309.10441808
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(ccc(c1)Cl)F
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(Cl)ccc1F
• InChI: InChI=1S/C15H17ClFN3O/c1-20-6-4-10(5-7-20)8-14-18-15(21-19-14)12-9-11(16)2-3-13(12)17/h2-3,9-10H,4-8H2,1H3
• InChIKey: ARLGJKFWSRCYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5120004
• LogD (pH = 7.4): 2.2201116
• Log P: 3.683832
• Molar Refractivity: 91.7227 cm^3
• Polarizability: 30.893993 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -3.18
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3