N-ethyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase编号: 768250
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-22-20(26)15-23-10-12-24(13-11-23)21(27)14-18-17(8-9-19(18)25)16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3,(H,22,26)
• InChIKey: PZYPFTYIXCQEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.540597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.699168
• LogD (pH = 7.4): 0.81458974
• Log P: 0.8162789
• 摩尔折射率: 104.958 cm^3
• 极化性: 40.341526 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6