1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase编号: 648497
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H25N5OS/c1-19-7-9-20(10-8-19)13-14-15(18-17-22(14)11-12-24-17)16(23)21-5-3-2-4-6-21/h11-12H,2-10,13H2,1H3
• InChIKey: WRIPLNPQSPRETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-6-(piperidin-1-ylcarbonyl)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): -1.2343333
• LogD (pH = 7.4): 0.49489713
• Log P: 1.0359771
• 摩尔折射率: 108.6245 cm^3
• 极化性: 36.680653 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.26
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3