ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidine-3-carboxylate

• ChemBase ID: 351183
• Molecular Formular: C22H25F2N3O3S
• Molecular Mass: 449.5140064
• Monoisotopic Mass: 449.15846912
• SMILES: C1(CN(C(=O)Cc2n3c(=NCC3)sc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1csc2=NCCn12)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O3S/c1-2-30-20(29)22(12-15-4-5-16(23)10-18(15)24)6-3-8-26(14-22)19(28)11-17-13-31-21-25-7-9-27(17)21/h4-5,10,13H,2-3,6-9,11-12,14H2,1H3
• InChIKey: NPMDHNZDERDXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1097226
• LogD (pH = 7.4): 2.7243035
• Log P: 2.742146
• Molar Refractivity: 116.0565 cm^3
• Polarizability: 43.7255 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -4.93
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5