1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase编号: 772025
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H33N5OS/c1-27-14-15-28(18-21(27)20-10-6-5-7-11-20)19-22-23(26-25-30(22)16-17-32-25)24(31)29-12-8-3-2-4-9-13-29/h5-7,10-11,16-17,21H,2-4,8-9,12-15,18-19H2,1H3
• InChIKey: CRQRSVUCSIMAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(1-azocanylcarbonyl)-5-[(4-methyl-3-phenyl-1-piperazinyl)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): 1.3318783
• LogD (pH = 7.4): 3.083272
• Log P: 3.7093546
• 摩尔折射率: 142.1093 cm^3
• 极化性: 49.935375 Å^3
• 极化表面积: 44.09 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: 3.94
• LOG S: -2.89
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4