N-ethyl-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 520269
• 分子式: C21H33N5OS
• 平均质量: 403.58462
• 单一同位素质量: 403.2405817
• SMILES: c12nc(CC(=O)N(CC3CCN(C4CCN(CC4)C)CC3)CC)cn1ccs2
• Canonical SMILES: CCN(C(=O)Cc1nc2n(c1)ccs2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N5OS/c1-3-24(20(27)14-18-16-26-12-13-28-21(26)22-18)15-17-4-10-25(11-5-17)19-6-8-23(2)9-7-19/h12-13,16-17,19H,3-11,14-15H2,1-2H3
• InChIKey: KUIGPPJYHRWSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-ethyl-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7700922
• LogD (pH = 7.4): -1.4302198
• Log P: 1.3282799
• 摩尔折射率: 126.5324 cm^3
• 极化性: 44.23897 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.98
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5