4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 770368
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H24N2O4/c1-29-20-9-8-17-11-19(22(26)24-21(17)12-20)14-25-10-2-3-18(13-25)15-4-6-16(7-5-15)23(27)28/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,24,26)(H,27,28)
• InChIKey: SUAQPHBYXWRYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9179196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53138447
• LogD (pH = 7.4): 0.5359556
• Log P: 0.5385819
• Molar Refractivity: 113.5658 cm^3
• Polarizability: 42.354576 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.19
• LOG S: -5.64
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5