3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride

• ChemBase ID: 267964
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: n1c(noc1C1CNCCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C13H14ClN3O.ClH/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10;/h3-6,10,15H,1-2,7-8H2;1H
• InChIKey: KACPCEIDAYYWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride
• Synonyms: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD16547692
• PubChem SID: 164323874
• PubChem CID: 47003178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15018284
• LogD (pH = 7.4): 1.1877445
• Log P: 3.0833366
• Molar Refractivity: 81.6083 cm^3
• Polarizability: 27.513508 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%