1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine

• ChemBase ID: 271357
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1c(onc1C1CC1)C(N1CCNCC1)C
• Canonical SMILES: CC(c1onc(n1)C1CC1)N1CCNCC1
• InChI: InChI=1S/C11H18N4O/c1-8(15-6-4-12-5-7-15)11-13-10(14-16-11)9-2-3-9/h8-9,12H,2-7H2,1H3
• InChIKey: QHKAQYQNYVXVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine
• Synonyms: 1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine

Database IDs

• MDL Number: MFCD16732331
• PubChem SID: 164327267
• PubChem CID: 54592610

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1448162
• LogD (pH = 7.4): -0.7441516
• Log P: 1.0630821
• Molar Refractivity: 61.8167 cm^3
• Polarizability: 23.538406 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%