3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

• ChemBase ID: 293928
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: O=C(c1ccccc1)C(C)CN1CCN(CC(OCC)c2ccccc2)CC1
• Canonical SMILES: CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3
• InChIKey: BSHWLCACYCVCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: eprazinone
• Synonyms: 3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one

Database IDs

• CAS Number: 10402-90-1
• PubChem SID: 180679459
• PubChem CID: 3245

CALCULATED PROPERTIES

• Acid pKa: 16.214405
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9428757
• LogD (pH = 7.4): 3.6539884
• Log P: 4.143583
• Molar Refractivity: 115.2887 cm^3
• Polarizability: 45.12137 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%