4-[(2-methyl-5-oxo-4-phenylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 440149
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1C)c1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CN(C(=O)CN1S(=O)(=O)c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H18N2O5S/c1-13-11-19(15-5-3-2-4-6-15)17(21)12-20(13)26(24,25)16-9-7-14(8-10-16)18(22)23/h2-10,13H,11-12H2,1H3,(H,22,23)
• InChIKey: ZKGYGJOWPYQVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-5-oxo-4-phenylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(2-methyl-5-oxo-4-phenylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(2-methyl-5-oxo-4-phenyl-1-piperazinyl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5319169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2553568
• LogD (pH = 7.4): -1.6599941
• Log P: 1.705613
• Molar Refractivity: 95.1931 cm^3
• Polarizability: 37.257824 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.24
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3