4-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 834437
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: S(=O)(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)c1c[nH]nc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C15H17N3O4S/c19-15(20)12-5-3-11(4-6-12)13-2-1-7-18(10-13)23(21,22)14-8-16-17-9-14/h3-6,8-9,13H,1-2,7,10H2,(H,16,17)(H,19,20)
• InChIKey: PLJHHBKOUZZTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.107509874
• LogD (pH = 7.4): -1.7830614
• Log P: 1.3375386
• Molar Refractivity: 85.6615 cm^3
• Polarizability: 32.8987 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -3.47
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3