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

• ChemBase ID: 120696
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: N1(C(=O)C(C)C)CCN(c2c(cc(cc2)N)Cl)CC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C14H20ClN3O/c1-10(2)14(19)18-7-5-17(6-8-18)13-4-3-11(16)9-12(13)15/h3-4,9-10H,5-8,16H2,1-2H3
• InChIKey: LZBYAZKZDQWCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215049
• PubChem CID: 936926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0487947
• LogD (pH = 7.4): 2.172119
• Log P: 2.1739445
• Molar Refractivity: 79.5145 cm^3
• Polarizability: 29.698929 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true