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

• ChemBase编号: 771833
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-23(10-7-16-5-3-2-4-6-16)20(27)19-18(25-13-14-28-21(25)22-19)15-24-11-8-17(26)9-12-24/h2-6,13-14,17,26H,7-12,15H2,1H3
• InChIKey: AOBLWFBEOOQNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30900097
• LogD (pH = 7.4): 1.5630974
• Log P: 1.6696852
• 摩尔折射率: 123.5243 cm^3
• 极化性: 42.40407 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.63
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6