5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 851118
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-4-5-13(25-3)14(10-11)26(23,24)20-8-6-12(7-9-20)17(2)15(21)18-16(22)19-17/h4-5,10,12H,6-9H2,1-3H3,(H2,18,19,21,22)
• InChIKey: PNCNCDALLRCRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-{1-[(2-methoxy-5-methylphenyl)sulfonyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.101047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8741072
• LogD (pH = 7.4): 0.87326425
• Log P: 0.874118
• Molar Refractivity: 95.2994 cm^3
• Polarizability: 37.527905 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.36
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3