1-benzyl-3-(3-methoxyphenyl)piperazine

• ChemBase ID: 116949
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N1(CC(NCC1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-21-17-9-5-8-16(12-17)18-14-20(11-10-19-18)13-15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3
• InChIKey: JHMOTEPUZBNHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(3-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(3-methoxyphenyl)piperazine
• Synonyms: 1-benzyl-3-(3-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD21091949
• PubChem SID: 162102707
• PubChem CID: 66523674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12973294
• LogD (pH = 7.4): 1.5123899
• Log P: 3.005283
• Molar Refractivity: 86.1021 cm^3
• Polarizability: 34.016045 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.114

Product Information

• Purity: 95+%