2-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 121720
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: C(=O)(N1CCN(c2c(N)cccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C17H18ClN3O/c18-14-7-5-13(6-8-14)17(22)21-11-9-20(10-12-21)16-4-2-1-3-15(16)19/h1-8H,9-12,19H2
• InChIKey: ZZBGVFRBBIAOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 2-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(2-aminophenyl)piperazin-1-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162216073
• PubChem CID: 976249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7719893
• LogD (pH = 7.4): 2.7844357
• Log P: 2.7845967
• Molar Refractivity: 90.9836 cm^3
• Polarizability: 33.541782 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true