4-benzyl-1-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one

• ChemBase ID: 445930
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)CN2C(=O)CC(C2)Cc2ccccc2)CC1)C
• Canonical SMILES: O=C1CC(CN1CC(=O)N1CCN(CC1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)21-9-7-19(8-10-21)18(23)14-20-13-16(12-17(20)22)11-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: JLQWTRPHFQTAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• Synonyms: 4-benzyl-1-{2-[4-(methylsulfonyl)piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452269
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.72514224
• LogD (pH = 7.4): -0.72514224
• Log P: -0.72514224
• Molar Refractivity: 97.9447 cm^3
• Polarizability: 38.74979 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.58
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4