2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 659000
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)N(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)26(22,23)18-10-14-4-3-7-20(11-14)17(21)9-13-5-6-15-16(8-13)25-12-24-15/h5-6,8,14,18H,3-4,7,9-12H2,1-2H3
• InChIKey: IDPOJLRXEDBRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethanone
• Synonyms: N'-{[1-(1,3-benzodioxol-5-ylacetyl)piperidin-3-yl]methyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10684649
• LogD (pH = 7.4): -0.10687772
• Log P: -0.10684449
• Molar Refractivity: 96.462 cm^3
• Polarizability: 38.597336 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.54
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4