1-[4-(4-aminophenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 120700
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)CC)CCN(c2ccc(N)cc2)CC1
• Canonical SMILES: CCC(=O)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c1-2-13(17)16-9-7-15(8-10-16)12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3
• InChIKey: HGKMBDIMUDDXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215053
• PubChem CID: 934784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5149555
• LogD (pH = 7.4): 1.0146644
• Log P: 1.0269135
• Molar Refractivity: 70.1352 cm^3
• Polarizability: 25.976175 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true