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

• ChemBase ID: 123844
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: O1C(C1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O1CC1CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O/c1-2-4-13(5-3-1)10-15-6-8-16(9-7-15)11-14-12-17-14/h1-5,14H,6-12H2
• InChIKey: BMBBIQDCHKBYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218197
• PubChem CID: 11195642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9696063
• LogD (pH = 7.4): 0.8034329
• Log P: 1.6030288
• Molar Refractivity: 69.3955 cm^3
• Polarizability: 27.36033 Å^3
• Polar Surface Area: 19.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true