4-{1-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 650383
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-2-9-20-13-17(11-19-20)26(24,25)21-10-3-4-16(12-21)14-5-7-15(8-6-14)18(22)23/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,22,23)
• InChIKey: SSAJFCZOZZIDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8955143
• LogD (pH = 7.4): -0.7786885
• Log P: 2.340545
• Molar Refractivity: 110.1501 cm^3
• Polarizability: 38.31276 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.56
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5