N-ethyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 631200
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C13H20N4O2S/c1-3-14-12(18)8-16-4-6-17(7-5-16)13(19)11-9-20-10(2)15-11/h9H,3-8H2,1-2H3,(H,14,18)
• InChIKey: DWEVITOLUKGXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.818974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66027343
• LogD (pH = 7.4): -0.46555415
• Log P: -0.46240962
• 摩尔折射率: 77.8091 cm^3
• 极化性: 29.524067 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4