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

• ChemBase编号: 450950
• 分子式: C20H20FN3O3S
• 平均质量: 401.4545032
• 单一同位素质量: 401.12094074
• SMILES: n12c(C(=O)N3CCC(C(=O)OCC)CC3)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3S/c1-2-27-19(26)13-7-9-23(10-8-13)18(25)17-12-28-20-22-16(11-24(17)20)14-5-3-4-6-15(14)21/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: KWPGWIVQFBISIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7615983
• LogD (pH = 7.4): 2.762819
• Log P: 2.7628345
• 摩尔折射率: 115.1419 cm^3
• 极化性: 40.24554 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: 2.49
• LOG S: -5.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3