N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 724366
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O3S/c1-22(2)28(26,27)23-14-11-17(12-15-23)24-18(10-13-20-24)21-19(25)9-8-16-6-4-3-5-7-16/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: KRJCZZFIWLOGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(dimethylsulfamoyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-(1-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7469768
• LogD (pH = 7.4): 0.7470515
• Log P: 0.7470527
• Molar Refractivity: 120.292 cm^3
• Polarizability: 42.477184 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.74
• LOG S: -6.24
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5