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

• ChemBase编号: 660560
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(N2CCN(Cc3cc(sc3)C(=O)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C15H18N4O2S/c1-11(20)13-8-12(10-22-13)9-18-4-6-19(7-5-18)14-15(21)17-3-2-16-14/h2-3,8,10H,4-7,9H2,1H3,(H,17,21)
• InChIKey: FZYRCNMBQUJMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39407226
• LogD (pH = 7.4): 0.37937593
• Log P: 0.40799046
• 摩尔折射率: 85.4889 cm^3
• 极化性: 32.244743 Å^3
• 极化表面积: 65.01 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: -0.76
• LOG S: -2.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4