1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one

• ChemBase ID: 122017
• Molecular Formular: C15H22ClN3O
• Molecular Mass: 295.80768
• Monoisotopic Mass: 295.14514002
• SMILES: N1(C(=O)CC(C)C)CCN(c2c(cc(cc2)N)Cl)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C15H22ClN3O/c1-11(2)9-15(20)19-7-5-18(6-8-19)14-4-3-12(17)10-13(14)16/h3-4,10-11H,5-9,17H2,1-2H3
• InChIKey: XFQSSIDQJNTSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one
• IUPAC Traditional name: 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one
• Synonyms: 1-(4-(4-amino-2-chlorophenyl)piperazin-1-yl)-3-methylbutan-1-one

Database IDs

• PubChem SID: 162216370
• PubChem CID: 6472517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.237396
• LogD (pH = 7.4): 2.3607204
• Log P: 2.362546
• Molar Refractivity: 84.0896 cm^3
• Polarizability: 31.536379 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true