3-benzyl-4-(2-methanesulfonylacetyl)piperazin-2-one

• ChemBase ID: 546897
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: N1(C(=O)CS(=O)(=O)C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)CS(=O)(=O)C
• InChI: InChI=1S/C14H18N2O4S/c1-21(19,20)10-13(17)16-8-7-15-14(18)12(16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,18)
• InChIKey: OKUWNWUXHJPQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(2-methanesulfonylacetyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(2-methanesulfonylacetyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(methylsulfonyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.504451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7781579
• LogD (pH = 7.4): -0.8105519
• Log P: -0.77772886
• Molar Refractivity: 77.9316 cm^3
• Polarizability: 30.98477 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.15
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3