({[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase ID: 317344
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2oc3c(c2)cccc3)CCC1)N(C)C
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-19(2)25(22,23)18-11-13-6-5-9-20(12-13)17(21)16-10-14-7-3-4-8-15(14)24-16/h3-4,7-8,10,13,18H,5-6,9,11-12H2,1-2H3
• InChIKey: YMAAWDYTQGKLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC Traditional name: ({[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• Synonyms: N'-{[1-(1-benzofuran-2-ylcarbonyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36887926
• LogD (pH = 7.4): 0.36884794
• Log P: 0.3688812
• Molar Refractivity: 95.3623 cm^3
• Polarizability: 38.402294 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -4.81
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3