2-[1-(propan-2-yl)piperidin-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 829216
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC2CCN(CC2)C(C)C)cc1)N
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)20-9-7-14(8-10-20)11-17(21)19-12-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: NLJTYYXAUNRCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(1-isopropylpiperidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3613904
• LogD (pH = 7.4): -0.9501831
• Log P: 0.7137721
• Molar Refractivity: 95.6019 cm^3
• Polarizability: 37.8692 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: 0.63
• LOG S: -2.31
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6