4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 443815
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-2-32-22-10-8-20(9-11-22)19-29-13-12-26-25(31)23(29)18-24(30)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-11,23H,2,12-19H2,1H3,(H,26,31)
• InChIKey: OVACXANXWOIEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.902229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.374885
• LogD (pH = 7.4): 2.1169586
• Log P: 2.1425726
• 摩尔折射率: 125.3405 cm^3
• 极化性: 48.16253 Å^3
• 极化表面积: 65.12 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: 2.76
• LOG S: -2.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5