1-(4-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine

• ChemBase ID: 247269
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: O1C(C1)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CC1OC1
• InChI: InChI=1S/C14H20N2O2/c1-17-13-4-2-12(3-5-13)16-8-6-15(7-9-16)10-14-11-18-14/h2-5,14H,6-11H2,1H3
• InChIKey: PEFZLLLLBQLROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD09810238
• PubChem SID: 164303179
• PubChem CID: 10377333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22726503
• LogD (pH = 7.4): 1.3388928
• Log P: 1.6120046
• Molar Refractivity: 71.7446 cm^3
• Polarizability: 27.635046 Å^3
• Polar Surface Area: 28.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%