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

• ChemBase ID: 265003
• Molecular Formular: C10H18N4O
• Molecular Mass: 210.27612
• Monoisotopic Mass: 210.14806122
• SMILES: n1c(noc1CN1CCNCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCNCC1)C
• InChI: InChI=1S/C10H18N4O/c1-8(2)10-12-9(15-13-10)7-14-5-3-11-4-6-14/h8,11H,3-7H2,1-2H3
• InChIKey: DJYZSNKLDXAWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802049
• PubChem SID: 164320913
• PubChem CID: 43235663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1984727
• LogD (pH = 7.4): -0.79857165
• Log P: 1.0090207
• Molar Refractivity: 59.125 cm^3
• Polarizability: 22.423222 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.424

Product Information

• Purity: 95%