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

• ChemBase ID: 284061
• Molecular Formular: C11H20N4O2
• Molecular Mass: 240.3021
• Monoisotopic Mass: 240.1586259
• SMILES: n1c(noc1CN1CCNCC1)C(OCC)C
• Canonical SMILES: CCOC(c1noc(n1)CN1CCNCC1)C
• InChI: InChI=1S/C11H20N4O2/c1-3-16-9(2)11-13-10(17-14-11)8-15-6-4-12-5-7-15/h9,12H,3-8H2,1-2H3
• InChIKey: XCXWZWMWUWEAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502061
• PubChem SID: 180669592
• PubChem CID: 54595854

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.739142
• LogD (pH = 7.4): -1.3393382
• Log P: 0.46809927
• Molar Refractivity: 65.6195 cm^3
• Polarizability: 25.051601 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%