ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 346662
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C29H33N3O4/c1-4-36-29(35)23-12-9-15-31(18-23)28(34)27-25(17-22-11-6-5-10-20(22)2)32(21(3)16-26(27)33)19-24-13-7-8-14-30-24/h5-8,10-11,13-14,16,23H,4,9,12,15,17-19H2,1-3H3
• InChIKey: LIRHRZAQHLVNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7609687
• LogD (pH = 7.4): 3.7781148
• Log P: 3.778338
• Molar Refractivity: 141.5785 cm^3
• Polarizability: 53.33373 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -5.45
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6