1-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase ID: 543951
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H24N2O5S/c1-23-14-5-6-16(15(12-14)24-2)25(21,22)18-10-7-13(8-11-18)19-9-3-4-17(19)20/h5-6,12-13H,3-4,7-11H2,1-2H3
• InChIKey: OKPHMSSEYMUFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-4-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-4-yl]pyrrolidin-2-one
• Synonyms: 1-{1-[(2,4-dimethoxyphenyl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19198947
• LogD (pH = 7.4): 0.19198962
• Log P: 0.19198962
• Molar Refractivity: 93.5533 cm^3
• Polarizability: 37.037586 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.34
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4