4-[1-(2-carboxybenzenesulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 540271
• Molecular Formular: C19H19NO6S
• Molecular Mass: 389.42226
• Monoisotopic Mass: 389.09330833
• SMILES: S(=O)(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)S(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H19NO6S/c21-18(22)14-9-7-13(8-10-14)15-4-3-11-20(12-15)27(25,26)17-6-2-1-5-16(17)19(23)24/h1-2,5-10,15H,3-4,11-12H2,(H,21,22)(H,23,24)
• InChIKey: BEWCIEBKHJJJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-carboxybenzenesulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-carboxybenzenesulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 2-{[3-(4-carboxyphenyl)piperidin-1-yl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.15562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8771492
• LogD (pH = 7.4): -3.949371
• Log P: 2.6909375
• Molar Refractivity: 99.2303 cm^3
• Polarizability: 38.405186 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.32
• LOG S: -4.87
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4