ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 713987
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccccc1C
• InChI: InChI=1S/C26H32N2O4/c1-3-32-25(31)26(16-20-11-5-4-9-18(20)2)13-8-14-28(17-26)24(30)21-15-19-10-6-7-12-22(19)27-23(21)29/h4-5,9,11,15H,3,6-8,10,12-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: QXINEBYSEBPHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-[(2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.57284
• LogD (pH = 7.4): 3.572737
• Log P: 3.5728421
• Molar Refractivity: 125.1429 cm^3
• Polarizability: 47.597466 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -5.49
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 4