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

• ChemBase ID: 713372
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: n1c(noc1CN1CC(OC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-20-13-3-2-8-19(9-13)10-14-17-15(18-21-14)11-4-6-12(16)7-5-11/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: KRDRNYIMNFAKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4347979
• LogD (pH = 7.4): 2.9199045
• Log P: 3.128249
• Molar Refractivity: 93.0144 cm^3
• Polarizability: 31.97606 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -2.08
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3