2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 842192
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12nc(cn1ccs2)CC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H23N5OS/c25-18(11-16-14-24-9-10-26-19(24)22-16)21-13-17(15-5-4-6-20-12-15)23-7-2-1-3-8-23/h4-6,9-10,12,14,17H,1-3,7-8,11,13H2,(H,21,25)
• InChIKey: KRQURKWHSTZNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1374855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56004256
• LogD (pH = 7.4): 1.165845
• Log P: 1.6691612
• 摩尔折射率: 113.4539 cm^3
• 极化性: 39.2475 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6