ethyl 1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 595826
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC
• InChI: InChI=1S/C22H25N3O3S/c1-3-15-8-10-16(11-9-15)17-13-25-19(14-29-22(25)23-17)20(26)24-12-6-5-7-18(24)21(27)28-4-2/h8-11,13-14,18H,3-7,12H2,1-2H3
• InChIKey: SMMVOUGFNGAAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[6-(4-ethylphenyl)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): 4.043725
• LogD (pH = 7.4): 4.0452976
• Log P: 4.0453176
• 摩尔折射率: 124.1577 cm^3
• 极化性: 44.138565 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: 4.74
• LOG S: -6.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3