4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 499412
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)CN(C(C1)C)CCS(=O)(=O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-16-8-10-18(11-9-16)22-14-17(2)21(15-20(22)23)12-13-26(24,25)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3
• InChIKey: XUVNCNXOABJURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(benzenesulfonyl)ethyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 5-methyl-1-(4-methylphenyl)-4-[2-(phenylsulfonyl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.525436
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5009987
• LogD (pH = 7.4): 2.5189767
• Log P: 2.5192108
• Molar Refractivity: 102.5529 cm^3
• Polarizability: 40.706036 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.51
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5