1-(4-benzylpiperazin-1-yl)-2-chloroethan-1-one

• ChemBase ID: 16521
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(Cc2ccccc2)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17ClN2O/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: LIOGCDLRYPBMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-chloroethanone
• Synonyms: 1-(4-Benzyl-piperazin-1-yl)-2-chloro-ethanone

Database IDs

• MDL Number: MFCD01964635
• PubChem SID: 160979828
• PubChem CID: 1537095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5357744
• LogD (pH = 7.4): 1.4803627
• Log P: 1.5260003
• Molar Refractivity: 69.6752 cm^3
• Polarizability: 27.042253 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false