3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase编号: 614012
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c12nc(cn1ccs2)CC(=O)Nc1c(N2C(C)CCCC2)ccc(C(=O)N)c1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H23N5O2S/c1-13-4-2-3-7-25(13)17-6-5-14(19(21)27)10-16(17)23-18(26)11-15-12-24-8-9-28-20(24)22-15/h5-6,8-10,12-13H,2-4,7,11H2,1H3,(H2,21,27)(H,23,26)
• InChIKey: YYMLWHLNLMPRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)-4-(2-methylpiperidin-1-yl)benzamide
• 别名: 3-[(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-4-(2-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.205401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4622414
• LogD (pH = 7.4): 2.4765902
• Log P: 2.4767766
• 摩尔折射率: 122.7931 cm^3
• 极化性: 40.77096 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.03
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5