2-(3,4-dimethoxyphenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 592964
• 分子式: C26H25N5O3S
• 平均质量: 487.5734
• 单一同位素质量: 487.16781069
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc4n(c3)ccs4)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C26H25N5O3S/c1-33-22-8-7-17(15-23(22)34-2)24-27-19-5-3-4-6-21(19)31(24)18-9-11-29(12-10-18)25(32)20-16-30-13-14-35-26(30)28-20/h3-8,13-16,18H,9-12H2,1-2H3
• InChIKey: VUUBMWOXLQPGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3952236
• LogD (pH = 7.4): 3.504729
• Log P: 3.506338
• 摩尔折射率: 155.3684 cm^3
• 极化性: 52.498363 Å^3
• 极化表面积: 73.89 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.87
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 3