ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 673483
• Molecular Formular: C24H23F2N3O3
• Molecular Mass: 439.4545264
• Monoisotopic Mass: 439.17074805
• SMILES: C1(CN(C(=O)c2c3nccnc3ccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc2c1nccn2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2N3O3/c1-2-32-23(31)24(14-16-7-8-17(25)13-19(16)26)9-4-12-29(15-24)22(30)18-5-3-6-20-21(18)28-11-10-27-20/h3,5-8,10-11,13H,2,4,9,12,14-15H2,1H3
• InChIKey: JVDDIZLDKKXSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(quinoxaline-5-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-(5-quinoxalinylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.748578
• LogD (pH = 7.4): 3.7485816
• Log P: 3.7485816
• Molar Refractivity: 113.6976 cm^3
• Polarizability: 44.44538 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -4.18
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4