1-benzyl-4-phenylpiperazine

• ChemBase ID: 262457
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: N1(CCN(Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2
• InChIKey: VEJWDLHOLWGRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-phenylpiperazine
• IUPAC Traditional name: 1-benzyl-4-phenylpiperazine
• Synonyms: 1-benzyl-4-phenylpiperazine

Database IDs

• CAS Number: 3074-46-2
• MDL Number: MFCD00811058
• PubChem SID: 164318367
• PubChem CID: 511484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0106213
• LogD (pH = 7.4): 2.7847476
• Log P: 3.6528823
• Molar Refractivity: 81.1493 cm^3
• Polarizability: 31.142052 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.881

Product Information

• Purity: 95%; 98%