methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 412538
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C24H29N3O5/c1-3-25-22(29)18-15-26(14-12-17-9-5-4-6-10-17)16-19(21(18)28)23(30)27-13-8-7-11-20(27)24(31)32-2/h4-6,9-10,15-16,20H,3,7-8,11-14H2,1-2H3,(H,25,29)
• InChIKey: FZPRBQATWDGTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]piperidine-2-carboxylate
• Synonyms: methyl 1-{[5-[(ethylamino)carbonyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9445702
• LogD (pH = 7.4): 1.9445708
• Log P: 1.9445708
• Molar Refractivity: 120.2514 cm^3
• Polarizability: 45.882183 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -5.62
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 6