1-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase编号: 492099
• 分子式: C22H29N5OS2
• 平均质量: 443.62856
• 单一同位素质量: 443.18135257
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1nccs1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C22H29N5OS2/c28-21(25-10-5-2-1-3-6-11-25)19-18(27-13-15-30-22(27)24-19)16-26-12-7-4-8-17(26)20-23-9-14-29-20/h9,13-15,17H,1-8,10-12,16H2
• InChIKey: SZWWIEONGAJXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0754018
• LogD (pH = 7.4): 3.584229
• Log P: 3.5967495
• 摩尔折射率: 132.8117 cm^3
• 极化性: 46.219223 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.4
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4