3-[1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 355103
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H22N2O4/c1-24-14-19(21(26)18-9-2-3-10-20(18)24)22(27)25-11-5-8-17(13-25)15-6-4-7-16(12-15)23(28)29/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3,(H,28,29)
• InChIKey: FHZBNHSWMZJOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1-methyl-4-oxoquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0410833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5500401
• LogD (pH = 7.4): -0.11486494
• Log P: 3.0202408
• Molar Refractivity: 110.9082 cm^3
• Polarizability: 41.362083 Å^3
• Polar Surface Area: 77.92 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: 2.4
• LOG S: -4.1
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 3