N-[2-(5-methylthiophen-2-yl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase编号: 447739
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: s1c(ccc1C)CCNC(=O)CN1CC(=O)NCC1
• Canonical SMILES: O=C(CN1CCNC(=O)C1)NCCc1ccc(s1)C
• InChI: InChI=1S/C13H19N3O2S/c1-10-2-3-11(19-10)4-5-14-12(17)8-16-7-6-15-13(18)9-16/h2-3H,4-9H2,1H3,(H,14,17)(H,15,18)
• InChIKey: YIHWFBRLZNSJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-2-(3-oxo-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.183445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2934481
• LogD (pH = 7.4): 0.37875074
• Log P: 0.37995455
• 摩尔折射率: 75.0503 cm^3
• 极化性: 28.727125 Å^3
• 极化表面积: 61.44 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: 1.36
• LOG S: -0.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5