5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 375350
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)CO)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(10-7-17-5-3-2-4-6-17)21(28)20-19(26-13-14-29-22(26)23-20)15-25-11-8-18(16-27)9-12-25/h2-6,13-14,18,27H,7-12,15-16H2,1H3
• InChIKey: DEVWWPRKTQOCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 摩尔折射率: 128.3423 cm^3
• 极化性: 44.242584 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47851887
• LogD (pH = 7.4): 1.9372497
• Log P: 2.130286

Provided by Chembridge

• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.31