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

• ChemBase ID: 848438
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-19-12-16(10-18-19)25(23,24)20-8-4-7-15(11-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,12,15H,2,4,7-8,11H2,1H3,(H,21,22)
• InChIKey: NYLHKLAKMYXJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0410166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34780574
• LogD (pH = 7.4): -1.3170942
• Log P: 1.8180226
• Molar Refractivity: 105.6261 cm^3
• Polarizability: 36.48105 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.0
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4