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

• ChemBase编号: 449454
• 分子式: C23H32N6OS
• 平均质量: 440.60478
• 单一同位素质量: 440.23583067
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2n(ccn2)C)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1nccn1C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H32N6OS/c1-26-14-10-24-21(26)18-9-5-8-13-28(18)17-19-20(25-23-29(19)15-16-31-23)22(30)27-11-6-3-2-4-7-12-27/h10,14-16,18H,2-9,11-13,17H2,1H3
• InChIKey: JQFZEIRIELRPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[2-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[2-(1-methyl-1H-imidazol-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): 2.3442512
• LogD (pH = 7.4): 3.0190258
• Log P: 3.0431628
• 摩尔折射率: 135.4548 cm^3
• 极化性: 47.00094 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.57
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 4