1-[4-(4-acetylphenyl)piperazin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 117792
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)CCl)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17ClN2O2/c1-11(18)12-2-4-13(5-3-12)16-6-8-17(9-7-16)14(19)10-15/h2-5H,6-10H2,1H3
• InChIKey: CVWXWAHMLKQXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-chloroethanone
• Synonyms: 1-{4-[4-(chloroacetyl)piperazin-1-yl]phenyl}ethanone

Database IDs

• MDL Number: MFCD12569896
• PubChem SID: 162102770
• PubChem CID: 43237004

CALCULATED PROPERTIES

• Acid pKa: 16.563398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2501932
• LogD (pH = 7.4): 1.2502936
• Log P: 1.2502949
• Molar Refractivity: 75.9639 cm^3
• Polarizability: 28.580334 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.2

Product Information

• Purity: 95+%