4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 705888
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-20(24-12-10-22(28,11-13-24)21(26)27)17-14-19(15-6-2-1-3-7-15)23-18-9-5-4-8-16(17)18/h1-9,14,28H,10-13H2,(H,26,27)
• InChIKey: KQFJCKMKFRYXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(2-phenylquinolin-4-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7228937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6887428
• LogD (pH = 7.4): -0.8185971
• Log P: 2.3440504
• Molar Refractivity: 103.464 cm^3
• Polarizability: 42.1833 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.92
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3