ethyl 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 511001
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn2c(n1)scc2)CCOc1ccccc1
• InChI: InChI=1S/C22H25N3O4S/c1-2-28-20(27)22(10-13-29-17-7-4-3-5-8-17)9-6-11-25(16-22)19(26)18-15-24-12-14-30-21(24)23-18/h3-5,7-8,12,14-15H,2,6,9-11,13,16H2,1H3
• InChIKey: MQYKBTGKEQYUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.106838
• LogD (pH = 7.4): 3.1068692
• Log P: 3.1068697
• Molar Refractivity: 125.0484 cm^3
• Polarizability: 43.58787 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.63
• LOG S: -4.61
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6