1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 350912
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H18N4O2S/c1-12-2-3-14(18-10-12)17(23)4-6-20(7-5-17)15(22)13-11-21-8-9-24-16(21)19-13/h2-3,8-11,23H,4-7H2,1H3
• InChIKey: KXBUQEOZWLPRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0063726
• LogD (pH = 7.4): 1.1232604
• Log P: 1.1249942
• 摩尔折射率: 102.751 cm^3
• 极化性: 34.418015 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2