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

• ChemBase编号: 387134
• 分子式: C21H22ClN3O3S
• 平均质量: 431.93568
• 单一同位素质量: 431.10704026
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn2c(n1)scc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O3S/c1-2-28-19(27)21(12-15-5-3-6-16(22)11-15)7-4-8-25(14-21)18(26)17-13-24-9-10-29-20(24)23-17/h3,5-6,9-11,13H,2,4,7-8,12,14H2,1H3
• InChIKey: UGBHAOAPQBJBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9472136
• LogD (pH = 7.4): 3.947245
• Log P: 3.9472451
• 摩尔折射率: 123.7596 cm^3
• 极化性: 42.953617 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.73
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4