N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 648674
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(NC(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-4-6-13(7-5-11)18-9-8-17(10-14(18)19)15(20)12(2)16-23(3,21)22/h4-7,12,16H,8-10H2,1-3H3
• InChIKey: DRFZISUGRKXFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{1-methyl-2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.125295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5061778
• LogD (pH = 7.4): -0.5068922
• Log P: -0.50616866
• Molar Refractivity: 85.7077 cm^3
• Polarizability: 33.885174 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.02
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3