3-{[3-(4-methoxyphenyl)phenyl]methyl}-1-methylpiperazin-2-one hydrochloride

• ChemBase ID: 63000
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: C1(=O)N(CCNC1Cc1cc(c2ccc(cc2)OC)ccc1)C.Cl
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)CC1NCCN(C1=O)C.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-21-11-10-20-18(19(21)22)13-14-4-3-5-16(12-14)15-6-8-17(23-2)9-7-15;/h3-9,12,18,20H,10-11,13H2,1-2H3;1H
• InChIKey: BBBNBJQQWKNHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-methoxyphenyl)phenyl]methyl}-1-methylpiperazin-2-one hydrochloride
• IUPAC Traditional name: 3-{[3-(4-methoxyphenyl)phenyl]methyl}-1-methylpiperazin-2-one hydrochloride
• Synonyms: 3-(4'-Methoxy-biphenyl-3-ylmethyl)-1-methyl-piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21606239
• PubChem SID: 162028739
• PubChem CID: 71298958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0917171
• LogD (pH = 7.4): 2.3576987
• Log P: 2.4686341
• Molar Refractivity: 91.1369 cm^3
• Polarizability: 36.883335 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false