2-(3-benzoylpiperidin-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 508272
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc2ccccc2c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c25-21(15-7-2-1-3-8-15)16-9-6-12-24(14-16)20-13-18(22(26)27)17-10-4-5-11-19(17)23-20/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,26,27)
• InChIKey: JYPHOPPERHHWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylpiperidin-1-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-benzoylpiperidin-1-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(3-benzoyl-1-piperidinyl)-4-quinolinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.399889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2474363
• LogD (pH = 7.4): 1.514398
• Log P: 4.208833
• Molar Refractivity: 104.0226 cm^3
• Polarizability: 40.37882 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.38
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4