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

• ChemBase编号: 351183
• 分子式: C22H25F2N3O3S
• 平均质量: 449.5140064
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1097226
• LogD (pH = 7.4): 2.7243035
• Log P: 2.742146
• 摩尔折射率: 116.0565 cm^3
• 极化性: 43.7255 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.93
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5