4-(4-benzoylpiperazin-1-yl)-3-chloroaniline

• ChemBase ID: 120535
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C17H18ClN3O/c18-15-12-14(19)6-7-16(15)20-8-10-21(11-9-20)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,19H2
• InChIKey: BBMIHOIYNJHKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzoylpiperazin-1-yl)-3-chloroaniline
• IUPAC Traditional name: 4-(4-benzoylpiperazin-1-yl)-3-chloroaniline
• Synonyms: (4-(4-amino-2-chlorophenyl)piperazin-1-yl)(phenyl)methanone

Database IDs

• PubChem SID: 162214888
• PubChem CID: 805199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.661379
• LogD (pH = 7.4): 2.7828035
• Log P: 2.7845967
• Molar Refractivity: 90.9836 cm^3
• Polarizability: 33.54099 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true