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

• ChemBase ID: 590356
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: n1c(noc1CN1CC(OCCC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-2-9-22-15-7-4-8-21(11-15)12-16-19-17(20-23-16)13-5-3-6-14(18)10-13/h3,5-6,10,15H,2,4,7-9,11-12H2,1H3
• InChIKey: MMEIZDJTIZOGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3100572
• LogD (pH = 7.4): 3.7752907
• Log P: 3.971242
• Molar Refractivity: 102.287 cm^3
• Polarizability: 35.64891 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -3.25
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4