ethyl 1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 560124
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H30N2O4/c1-2-32-25(31)26(13-12-19-8-4-3-5-9-19)14-16-28(17-15-26)24(30)21-18-23(29)27-22-11-7-6-10-20(21)22/h3-11,21H,2,12-18H2,1H3,(H,27,29)
• InChIKey: DXYNLQNPXQKXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5345411
• LogD (pH = 7.4): 3.534541
• Log P: 3.5345411
• Molar Refractivity: 123.739 cm^3
• Polarizability: 47.414005 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -5.51
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5