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

• ChemBase编号: 566862
• 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)CN1CC(CO)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(11-9-17-6-3-2-4-7-17)21(28)20-19(26-12-13-29-22(26)23-20)15-25-10-5-8-18(14-25)16-27/h2-4,6-7,12-13,18,27H,5,8-11,14-16H2,1H3
• InChIKey: NXBQPOFDKSGWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41141418
• LogD (pH = 7.4): 1.9349679
• Log P: 2.1718428
• 摩尔折射率: 128.2435 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.41
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7