N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase ID: 622494
• Molecular Formular: C17H27N3O5S
• Molecular Mass: 385.47838
• Monoisotopic Mass: 385.16714198
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1)N(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O5S/c1-19(2)26(22,23)20-10-6-7-13(12-20)11-18-17(21)14-8-5-9-15(24-3)16(14)25-4/h5,8-9,13H,6-7,10-12H2,1-4H3,(H,18,21)
• InChIKey: GDMMCFHLUKVCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• Synonyms: N-({1-[(dimethylamino)sulfonyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.025587315
• LogD (pH = 7.4): -0.025586037
• Log P: -0.025585873
• Molar Refractivity: 99.5701 cm^3
• Polarizability: 39.11049 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.71
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5