ethyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 767503
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C(=O)OCC)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H32N4O3S/c1-2-29-21(28)17-9-8-10-24(15-17)16-18-19(23-22-26(18)13-14-30-22)20(27)25-11-6-4-3-5-7-12-25/h13-14,17H,2-12,15-16H2,1H3
• InChIKey: QLGWGJSIPJBRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2896634
• LogD (pH = 7.4): 2.6609855
• Log P: 2.809715
• 摩尔折射率: 129.522 cm^3
• 极化性: 45.148735 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4