3-methyl-3-phenyl-1-(1H-pyrazole-4-sulfonyl)piperidine

• ChemBase ID: 649212
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(CCC1)C)c1c[nH]nc1
• Canonical SMILES: CC1(CCCN(C1)S(=O)(=O)c1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-15(13-6-3-2-4-7-13)8-5-9-18(12-15)21(19,20)14-10-16-17-11-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,16,17)
• InChIKey: RUSBDHHOTQMFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-1-(1H-pyrazole-4-sulfonyl)piperidine
• IUPAC Traditional name: 3-methyl-3-phenyl-1-(1H-pyrazole-4-sulfonyl)piperidine
• Synonyms: 3-methyl-3-phenyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.897693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0579355
• LogD (pH = 7.4): 2.0565882
• Log P: 2.0579565
• Molar Refractivity: 82.8034 cm^3
• Polarizability: 32.340626 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.62
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2