1-(4-methoxyphenyl)-5-methyl-4-(pyrrolidine-1-sulfonyl)piperazin-2-one

• ChemBase ID: 722021
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1C)c1ccc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4S/c1-13-11-18(14-5-7-15(23-2)8-6-14)16(20)12-19(13)24(21,22)17-9-3-4-10-17/h5-8,13H,3-4,9-12H2,1-2H3
• InChIKey: APLGTVPDCZWUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-4-(pyrrolidine-1-sulfonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methyl-4-(pyrrolidine-1-sulfonyl)piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-5-methyl-4-(1-pyrrolidinylsulfonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912332
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17292711
• LogD (pH = 7.4): 0.17292656
• Log P: 0.1729279
• Molar Refractivity: 90.3602 cm^3
• Polarizability: 36.04429 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.2
• LOG S: -2.92
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2