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

• ChemBase编号: 723503
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(c(n2c(n1)scc2)CN1CC(COC)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H32N4O2S/c1-27-16-17-8-7-9-23(14-17)15-18-19(22-21-25(18)12-13-28-21)20(26)24-10-5-3-2-4-6-11-24/h12-13,17H,2-11,14-16H2,1H3
• InChIKey: RRRHKABADCYNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[3-(methoxymethyl)-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): 0.41368747
• LogD (pH = 7.4): 2.1021636
• Log P: 2.5413384
• 摩尔折射率: 124.9711 cm^3
• 极化性: 43.211323 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4