2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 338674
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19N5OS/c25-18(16-12-24-8-9-26-19(24)22-16)23-7-3-4-13(11-23)10-17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,8-9,12-13H,3-4,7,10-11H2,(H,20,21)
• InChIKey: UXXZUXOIRJVKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 2-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1875277
• LogD (pH = 7.4): 2.41864
• Log P: 2.4226737
• 摩尔折射率: 111.6577 cm^3
• 极化性: 39.041206 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3