1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 76226
• Molecular Formular: C18H24Cl2N2O
• Molecular Mass: 355.30196
• Monoisotopic Mass: 354.12656876
• SMILES: N1(C(c2ccc(cc2)OC)c2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C18H22N2O.2ClH/c1-21-17-9-7-16(8-10-17)18(15-5-3-2-4-6-15)20-13-11-19-12-14-20;;/h2-10,18-19H,11-14H2,1H3;2*1H
• InChIKey: UAUAGFRGQXAXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride
• Synonyms: [(4-methoxyphenyl)phenylmethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD08445578
• PubChem SID: 162041134
• PubChem CID: 17998861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1757509
• LogD (pH = 7.4): 1.1592771
• Log P: 3.005283
• Molar Refractivity: 86.1021 cm^3
• Polarizability: 34.014263 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true