3-(1-methanesulfonylpiperidin-3-yl)benzoic acid

• ChemBase ID: 738655
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-19(17,18)14-7-3-6-12(9-14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)
• InChIKey: TUNMLQUWYGMFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-3-yl)benzoic acid
• Synonyms: 3-[1-(methylsulfonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5513859
• LogD (pH = 7.4): -2.2162883
• Log P: 0.9188284
• Molar Refractivity: 71.8251 cm^3
• Polarizability: 28.335735 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.03
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2