3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 120581
• Molecular Formular: C17H17Cl2N3O
• Molecular Mass: 350.24238
• Monoisotopic Mass: 349.07486754
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C17H17Cl2N3O/c18-13-3-1-12(2-4-13)17(23)22-9-7-21(8-10-22)16-6-5-14(20)11-15(16)19/h1-6,11H,7-10,20H2
• InChIKey: QFTYBPMHITZRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-amino-2-chlorophenyl)piperazin-1-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162214934
• PubChem CID: 2771931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.265756
• LogD (pH = 7.4): 3.3868537
• Log P: 3.3886414
• Molar Refractivity: 95.7884 cm^3
• Polarizability: 35.435486 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true