2-[1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 694734
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C21H18N2O3/c24-20(18-9-3-5-14-6-4-11-22-19(14)18)23-12-10-15(13-23)16-7-1-2-8-17(16)21(25)26/h1-9,11,15H,10,12-13H2,(H,25,26)
• InChIKey: QMRKIIIJXWHOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(8-quinolinylcarbonyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9303648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3647249
• LogD (pH = 7.4): -0.2328394
• Log P: 2.6646793
• Molar Refractivity: 98.2149 cm^3
• Polarizability: 38.332222 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.79
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3