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

• ChemBase ID: 124012
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)C)CCN(c2c(cc(cc2)N)Cl)CC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(14)8-11(12)13/h2-3,8H,4-7,14H2,1H3
• InChIKey: CJRBZCHOUBZGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218365
• PubChem CID: 2985220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8052731
• LogD (pH = 7.4): 0.9285967
• Log P: 0.9304223
• Molar Refractivity: 70.3131 cm^3
• Polarizability: 26.027462 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true