1-[4-(benzyloxy)benzoyl]piperazine hydrochloride

• ChemBase ID: 254996
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C(=O)(N1CCNCC1)c1ccc(OCc2ccccc2)cc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OCc1ccccc1)N1CCNCC1.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c21-18(20-12-10-19-11-13-20)16-6-8-17(9-7-16)22-14-15-4-2-1-3-5-15;/h1-9,19H,10-14H2;1H
• InChIKey: OJAQLFBLEKUFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)benzoyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[4-(benzyloxy)benzoyl]piperazine hydrochloride
• Synonyms: 1-{[4-(benzyloxy)phenyl]carbonyl}piperazine hydrochloride

Database IDs

• MDL Number: MFCD14705561
• PubChem SID: 164310906
• PubChem CID: 47002127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.028100366
• LogD (pH = 7.4): 1.7419906
• Log P: 2.3021116
• Molar Refractivity: 86.761 cm^3
• Polarizability: 33.433147 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%