N-[(1-propylpiperidin-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 551175
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2CN(CCC2)CCC)cc1)N
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O3S/c1-2-9-19-10-3-4-13(12-19)11-18-16(20)14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,2-4,9-12H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: OLNOTJDMTMWZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propylpiperidin-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1-propylpiperidin-3-yl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(1-propylpiperidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3073092
• LogD (pH = 7.4): -0.977847
• Log P: 0.6842005
• Molar Refractivity: 91.6339 cm^3
• Polarizability: 35.822346 Å^3
• Polar Surface Area: 92.5 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: 1.37
• LOG S: -2.85
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6