ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 450496
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-4-30-23(29)24(13-11-19-9-6-5-7-10-19)12-8-14-26(16-24)22(28)20-17(2)15-18(3)25-21(20)27/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3,(H,25,27)
• InChIKey: TWSPCLNFJVGRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0006223
• LogD (pH = 7.4): 3.0005348
• Log P: 3.0006242
• Molar Refractivity: 117.3799 cm^3
• Polarizability: 44.720234 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: 3.41
• LOG S: -5.31
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 5