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

• ChemBase ID: 439322
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1c(noc1CN1C(C)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCCC1C
• InChI: InChI=1S/C15H18ClN3O/c1-11-4-2-3-9-19(11)10-14-17-15(18-20-14)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3
• InChIKey: VUPHNSBBVBRLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7549461
• LogD (pH = 7.4): 3.4872718
• Log P: 4.0173383
• Molar Refractivity: 91.3205 cm^3
• Polarizability: 31.268812 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: -2.94
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3