1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide

• ChemBase ID: 373270
• Molecular Formular: C20H26N4O5S
• Molecular Mass: 434.50924
• Monoisotopic Mass: 434.16239095
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cocc1)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2cocc2)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H26N4O5S/c1-23(2)30(27,28)18-9-16(8-17(10-18)22-11-14-5-7-29-13-14)20(26)24-6-3-4-15(12-24)19(21)25/h5,7-10,13,15,22H,3-4,6,11-12H2,1-2H3,(H2,21,25)
• InChIKey: BGMXVUHSPIYSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzoyl]piperidine-3-carboxamide
• Synonyms: 1-{3-[(dimethylamino)sulfonyl]-5-[(3-furylmethyl)amino]benzoyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08411891
• LogD (pH = 7.4): 0.08419247
• Log P: 0.0841934
• Molar Refractivity: 114.251 cm^3
• Polarizability: 43.181427 Å^3
• Polar Surface Area: 125.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.92
• Polar Surface Area: 125.95 Å^2
• Rotatable Bonds: 6