1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 661085
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(c3ncccc3)CCC2)cc1)N
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N4O3S/c19-26(24,25)16-8-6-14(7-9-16)12-21-18(23)15-4-3-11-22(13-15)17-5-1-2-10-20-17/h1-2,5-10,15H,3-4,11-13H2,(H,21,23)(H2,19,24,25)
• InChIKey: SNXLQSOVEAUHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5546011
• LogD (pH = 7.4): 1.390061
• Log P: 1.4343302
• Molar Refractivity: 100.3605 cm^3
• Polarizability: 38.827065 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -3.24
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5