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

• ChemBase编号: 424648
• 分子式: C24H21N5OS
• 平均质量: 427.52144
• 单一同位素质量: 427.14668132
• SMILES: n12c(C(=O)N3CC(c4nc5c([nH]4)cccc5)CCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H21N5OS/c30-23(21-15-31-24-27-20(14-29(21)24)16-7-2-1-3-8-16)28-12-6-9-17(13-28)22-25-18-10-4-5-11-19(18)26-22/h1-5,7-8,10-11,14-15,17H,6,9,12-13H2,(H,25,26)
• InChIKey: BHXQECRFBGIOTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6790795
• LogD (pH = 7.4): 3.8759854
• Log P: 3.8792524
• 摩尔折射率: 132.0193 cm^3
• 极化性: 48.167206 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3