4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 600201
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)CN(C(=O)CO)CC1)c1ccc(cc1)C
• Canonical SMILES: OCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C13H16N2O3/c1-10-2-4-11(5-3-10)15-7-6-14(8-12(15)17)13(18)9-16/h2-5,16H,6-9H2,1H3
• InChIKey: XTRGICPYNLPOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-glycoloyl-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28193653
• LogD (pH = 7.4): -0.2819368
• Log P: -0.28193653
• Molar Refractivity: 66.5115 cm^3
• Polarizability: 25.465706 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -2.57
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2