2-(5-acetylthiophen-3-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide

• ChemBase编号: 760624
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(scc(c1)CC(=O)NCC(=O)N1CCNCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C14H19N3O3S/c1-10(18)12-6-11(9-21-12)7-13(19)16-8-14(20)17-4-2-15-3-5-17/h6,9,15H,2-5,7-8H2,1H3,(H,16,19)
• InChIKey: ZSMQIQWTYCUJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-oxo-2-(piperazin-1-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2-oxo-2-piperazin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.52882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.194112
• LogD (pH = 7.4): -1.4800743
• Log P: -0.9192791
• 摩尔折射率: 79.8328 cm^3
• 极化性: 30.749743 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5