4-[1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 537444
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H26N2O4/c1-24-20-7-3-2-5-17(20)13-19(21(24)26)22(27)25-12-4-6-18(14-25)15-8-10-16(11-9-15)23(28)29/h8-11,13,18H,2-7,12,14H2,1H3,(H,28,29)
• InChIKey: QWQMWHBRNJMXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.6955161
• Log P: 2.4237156
• Molar Refractivity: 112.0206 cm^3
• Polarizability: 41.87478 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.0672812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97868943

供应商提供(Chembridge)

• Log P: 2.73
• LOG S: -4.41
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1