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

• ChemBase ID: 722144
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-17(13(2)20(3)19-12)26(24,25)21-10-4-5-16(11-21)14-6-8-15(9-7-14)18(22)23/h6-9,16H,4-5,10-11H2,1-3H3,(H,22,23)
• InChIKey: GWTHEEVVSGJZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-[1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 38.160892 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.070843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34698597
• LogD (pH = 7.4): -1.3270885
• Log P: 1.7921461
• Molar Refractivity: 110.6187 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -4.44