3-{1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 524407
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-20-16(8-9-18-20)25(23,24)19-10-4-7-15(12-19)13-5-3-6-14(11-13)17(21)22/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,21,22)
• InChIKey: UQYGOEZGDCKEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(2-ethylpyrazol-3-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0410123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43709683
• LogD (pH = 7.4): -1.2278032
• Log P: 1.9073136
• Molar Refractivity: 104.8794 cm^3
• Polarizability: 36.484295 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: 1.92
• LOG S: -3.49
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4