2-{4-[(5-acetylthiophen-3-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 574369
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(scc(c1)CN1CCN(CC(=O)N)CC1)C(=O)C
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19N3O2S/c1-10(17)12-6-11(9-19-12)7-15-2-4-16(5-3-15)8-13(14)18/h6,9H,2-5,7-8H2,1H3,(H2,14,18)
• InChIKey: YEOABMWTFKTLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-acetylthiophen-3-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(5-acetylthiophen-3-yl)methyl]piperazin-1-yl}acetamide
• 别名: 2-{4-[(5-acetyl-3-thienyl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.844778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.813931
• LogD (pH = 7.4): -0.11915192
• Log P: -0.09666825
• 摩尔折射率: 75.8503 cm^3
• 极化性: 29.176617 Å^3
• 极化表面积: 66.64 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: 1
• Log P: -1.02
• LOG S: -1.69
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5