2-(5-acetylthiophen-3-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 664537
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(scc(c1)CC(=O)N1CCN(CC1)CCN1CCOCC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-15(22)17-12-16(14-25-17)13-18(23)21-6-4-19(5-7-21)2-3-20-8-10-24-11-9-20/h12,14H,2-11,13H2,1H3
• InChIKey: CLXNSOVAXQSNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-(4-{2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4184062
• LogD (pH = 7.4): 0.12109095
• Log P: 0.36919618
• 摩尔折射率: 99.4176 cm^3
• 极化性: 38.351288 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6