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

• ChemBase ID: 416383
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCCCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(21)15-7-4-6-14(12-15)16-8-5-11-19(13-16)24(22,23)18-9-2-1-3-10-18/h4,6-7,12,16H,1-3,5,8-11,13H2,(H,20,21)
• InChIKey: QQEGGQCKTQFSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29027697
• LogD (pH = 7.4): -1.3746246
• Log P: 1.7604923
• Molar Refractivity: 92.5352 cm^3
• Polarizability: 36.4785 Å^3
• Polar Surface Area: 77.92 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: 1.56
• LOG S: -3.1
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2