3-[1-(pyridine-3-sulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 360910
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1cnccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H18N2O4S/c20-17(21)14-5-1-4-13(10-14)15-6-3-9-19(12-15)24(22,23)16-7-2-8-18-11-16/h1-2,4-5,7-8,10-11,15H,3,6,9,12H2,(H,20,21)
• InChIKey: CABOMMLXKCBTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyridine-3-sulfonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(pyridine-3-sulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(pyridin-3-ylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.041422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34548172
• LogD (pH = 7.4): -1.3194175
• Log P: 1.8156822
• Molar Refractivity: 89.8172 cm^3
• Polarizability: 35.137905 Å^3
• Polar Surface Area: 87.57 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: 2.55
• LOG S: -3.9
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3