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

• ChemBase编号: 606623
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2cnccc2)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1cccnc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C24H31N5OS/c30-23(27-12-5-2-1-3-6-13-27)22-21(29-15-16-31-24(29)26-22)18-28-14-7-4-10-20(28)19-9-8-11-25-17-19/h8-9,11,15-17,20H,1-7,10,12-14,18H2
• InChIKey: XYTHHXAECGHCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[2-(3-pyridinyl)-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): 2.1224883
• LogD (pH = 7.4): 3.3857005
• Log P: 3.4949288
• 摩尔折射率: 136.0443 cm^3
• 极化性: 47.512726 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: 3.37
• LOG S: -3.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4