2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 348419
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c12nc(CC(=O)N3CC(C(=O)c4c(ccs4)C)CCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N3O2S2/c1-12-4-7-24-17(12)16(23)13-3-2-5-20(10-13)15(22)9-14-11-21-6-8-25-18(21)19-14/h4,6-8,11,13H,2-3,5,9-10H2,1H3
• InChIKey: LVDMIAXRQOKNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: [1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• LogD (pH = 5.5): 2.8532188
• LogD (pH = 7.4): 2.8666449
• Log P: 2.866819
• 摩尔折射率: 110.0397 cm^3
• 极化性: 37.313477 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.478231
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.48
• LOG S: -4.89
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0