1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 609471
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)N(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)26(24,25)21-10-4-6-14(13-21)17(23)19-15-7-3-8-16(12-15)22-11-5-9-18-22/h3,5,7-9,11-12,14H,4,6,10,13H2,1-2H3,(H,19,23)
• InChIKey: LPEGXFPDSORECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(dimethylsulfamoyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(dimethylamino)sulfonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6524805
• LogD (pH = 7.4): 0.65253794
• Log P: 0.65253884
• Molar Refractivity: 101.2953 cm^3
• Polarizability: 39.46158 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -3.14
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3