4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 374477
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-2-32-23-10-8-20(9-11-23)19-29-17-14-27-26(31)24(29)18-25(30)28-15-12-22(13-16-28)21-6-4-3-5-7-21/h3-12,24H,2,13-19H2,1H3,(H,27,31)
• InChIKey: KEJQWNVOKRDIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.88625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7763064
• LogD (pH = 7.4): 2.5372944
• Log P: 2.5645835
• 摩尔折射率: 126.2735 cm^3
• 极化性: 48.69687 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5