ethyl 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 712628
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: c12nc(CC(=O)N3CC(C(=O)OCC)(CCOc4ccccc4)CCC3)cn1ccs2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1nc2n(c1)ccs2)CCOc1ccccc1
• InChI: InChI=1S/C23H27N3O4S/c1-2-29-21(28)23(10-13-30-19-7-4-3-5-8-19)9-6-11-26(17-23)20(27)15-18-16-25-12-14-31-22(25)24-18/h3-5,7-8,12,14,16H,2,6,9-11,13,15,17H2,1H3
• InChIKey: XEJUJAZSZXHWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0735128
• LogD (pH = 7.4): 3.086862
• Log P: 3.087035
• Molar Refractivity: 129.0998 cm^3
• Polarizability: 45.621014 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.89
• LOG S: -4.76
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7