1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 473469
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12nc(CC(=O)N3CCC(c4ncc(cc4)C)(CC3)O)cn1ccs2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H20N4O2S/c1-13-2-3-15(19-11-13)18(24)4-6-21(7-5-18)16(23)10-14-12-22-8-9-25-17(22)20-14/h2-3,8-9,11-12,24H,4-7,10H2,1H3
• InChIKey: ZYDMIXGVHUNYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97298265
• LogD (pH = 7.4): 1.1032524
• Log P: 1.1051596
• 摩尔折射率: 106.8024 cm^3
• 极化性: 36.449436 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3