1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 122492
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(c2c(N)cccc2Cl)CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)15-5-7-16(8-6-15)12-10(13)3-2-4-11(12)14/h2-4H,5-8,14H2,1H3
• InChIKey: AEDZKZARKRFPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-(2-amino-6-chlorophenyl)piperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162216845
• PubChem CID: 5311966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92752963
• LogD (pH = 7.4): 0.93038577
• Log P: 0.9304223
• Molar Refractivity: 70.3131 cm^3
• Polarizability: 26.028624 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true