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

• ChemBase编号: 414482
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12nc(CC(=O)N3CC(OCc4ncccc4)CCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N4O2S/c23-17(10-15-11-22-8-9-25-18(22)20-15)21-7-3-5-16(12-21)24-13-14-4-1-2-6-19-14/h1-2,4,6,8-9,11,16H,3,5,7,10,12-13H2
• InChIKey: UIIKPOJAOBWDAW-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-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 6-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.442435
• LogD (pH = 7.4): 1.4638437
• Log P: 1.4641205
• 摩尔折射率: 106.2518 cm^3
• 极化性: 36.59511 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.35
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5