2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 730240
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H22ClN3O3/c1-2-18-15(22)11-19-5-7-20(8-6-19)16(23)10-12-3-4-14(21)13(17)9-12/h3-4,9,21H,2,5-8,10-11H2,1H3,(H,18,22)
• InChIKey: DUIAROJDXRJRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(3-chloro-4-hydroxyphenyl)acetyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 7.935687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24728361
• LogD (pH = 7.4): 0.53169024
• Log P: 0.6505273
• 摩尔折射率: 89.3691 cm^3
• 极化性: 34.492306 Å^3
• 极化表面积: 72.88 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: 1.4
• LOG S: -2.29
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5