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

• ChemBase编号: 396769
• 分子式: C20H20ClN3O3S
• 平均质量: 417.9091
• 单一同位素质量: 417.0913902
• SMILES: c1(n2c(nc(c2)c2c(Cl)cccc2)sc1)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O3S/c1-2-27-19(26)16-9-5-6-10-23(16)18(25)17-12-28-20-22-15(11-24(17)20)13-7-3-4-8-14(13)21/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3
• InChIKey: ABTUEWLSPUHBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6899912
• LogD (pH = 7.4): 3.691355
• Log P: 3.6913724
• 摩尔折射率: 119.3203 cm^3
• 极化性: 42.446278 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -6.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3