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

• ChemBase ID: 405562
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1c(noc1CN1CCC(CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O/c1-11-5-7-19(8-6-11)10-14-17-15(18-20-14)12-3-2-4-13(16)9-12/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: OUWCQYUGLMORRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7553401
• LogD (pH = 7.4): 3.4576452
• Log P: 3.9147744
• Molar Refractivity: 91.4503 cm^3
• Polarizability: 31.266668 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: 3.85
• LOG S: -3.06
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3