1-(4-methoxyphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 121059
• Molecular Formular: C13H20Cl2N2O2
• Molecular Mass: 307.2161
• Monoisotopic Mass: 306.09018325
• SMILES: C(=O)(CN1CCNCC1)c1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H18N2O2.2ClH/c1-17-12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15;;/h2-5,14H,6-10H2,1H3;2*1H
• InChIKey: NFULXFQPDMCUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 1-(4-methoxyphenyl)-2-(piperazin-1-yl)ethanone dihydrochloride

Database IDs

• PubChem SID: 162215412
• PubChem CID: 52983664

CALCULATED PROPERTIES

• Acid pKa: 17.207624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.359811
• LogD (pH = 7.4): -0.97976166
• Log P: 0.7287922
• Molar Refractivity: 67.1084 cm^3
• Polarizability: 26.268478 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl