3-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 660381
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O5S/c23-18(24)13-4-1-3-12(9-13)14-5-2-8-22(11-14)28(26,27)15-6-7-16-17(10-15)21-19(25)20-16/h1,3-4,6-7,9-10,14H,2,5,8,11H2,(H,23,24)(H2,20,21,25)
• InChIKey: FHTDBQCLPIVFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73530364
• LogD (pH = 7.4): -0.9296029
• Log P: 2.205518
• Molar Refractivity: 105.9109 cm^3
• Polarizability: 39.513504 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.15
• LOG S: -3.96
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 3