1-{3-[(4-chlorophenyl)methoxy]phenyl}piperazine hydrochloride

• ChemBase ID: 273058
• Molecular Formular: C17H20Cl2N2O
• Molecular Mass: 339.2595
• Monoisotopic Mass: 338.09526863
• SMILES: N1(c2cc(OCc3ccc(Cl)cc3)ccc2)CCNCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)COc1cccc(c1)N1CCNCC1.Cl
• InChI: InChI=1S/C17H19ClN2O.ClH/c18-15-6-4-14(5-7-15)13-21-17-3-1-2-16(12-17)20-10-8-19-9-11-20;/h1-7,12,19H,8-11,13H2;1H
• InChIKey: BNISSLWFHUTPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-chlorophenyl)methoxy]phenyl}piperazine hydrochloride
• IUPAC Traditional name: 1-{3-[(4-chlorophenyl)methoxy]phenyl}piperazine hydrochloride
• Synonyms: 1-{3-[(4-chlorophenyl)methoxy]phenyl}piperazine hydrochloride

Database IDs

• MDL Number: MFCD18483252
• PubChem SID: 164328968
• PubChem CID: 53548882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71526647
• LogD (pH = 7.4): 2.2379615
• Log P: 3.7162077
• Molar Refractivity: 87.1226 cm^3
• Polarizability: 33.600334 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.088

Product Information

• Purity: 95%