3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 493108
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CC(OCCC)CCC2)ccc1)N
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-2-9-23-15-7-4-8-19(11-15)16(20)18-14-6-3-5-13(10-14)12-24(17,21)22/h3,5-6,10,15H,2,4,7-9,11-12H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: IYCIVFHIFPHZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• Synonyms: N-{3-[(aminosulfonyl)methyl]phenyl}-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99084777
• LogD (pH = 7.4): 0.9907389
• Log P: 0.99084914
• Molar Refractivity: 93.6637 cm^3
• Polarizability: 36.395935 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6