ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 746394
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C25H32N2O4/c1-4-31-24(30)25(13-8-12-20-10-6-5-7-11-20)14-9-15-27(17-25)23(29)21-16-18(2)19(3)26-22(21)28/h5-7,10-11,16H,4,8-9,12-15,17H2,1-3H3,(H,26,28)
• InChIKey: YREDTGCXMSAVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.445191
• LogD (pH = 7.4): 3.4450967
• Log P: 3.4451928
• Molar Refractivity: 121.9809 cm^3
• Polarizability: 46.485275 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -5.47
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 6