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

• ChemBase ID: 121721
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(C(=O)CC)CCN(c2c(cc(cc2)Cl)N)CC1
• Canonical SMILES: CCC(=O)N1CCN(CC1)c1ccc(cc1N)Cl
• InChI: InChI=1S/C13H18ClN3O/c1-2-13(18)17-7-5-16(6-8-17)12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8,15H2,1H3
• InChIKey: ABJNOBGDZXNJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216074
• PubChem CID: 934880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6285642
• LogD (pH = 7.4): 1.6309279
• Log P: 1.6309582
• Molar Refractivity: 74.94 cm^3
• Polarizability: 27.84844 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true