5-ethyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione hydrochloride

• ChemBase编号: 255375
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: N1(C(=O)NC(C1=O)(c1ccccc1)CC)CC(=O)N1CCNCC1.Cl
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=O)N1CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C17H22N4O3.ClH/c1-2-17(13-6-4-3-5-7-13)15(23)21(16(24)19-17)12-14(22)20-10-8-18-9-11-20;/h3-7,18H,2,8-12H2,1H3,(H,19,24);1H
• InChIKey: NBTSPVLZORYRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione hydrochloride
• IUPAC传统名: 5-ethyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione hydrochloride
• 别名: 5-ethyl-3-(2-oxo-2-piperazin-1-ylethyl)-5-phenylimidazolidine-2,4-dione hydrochloride

登记号

• MDL号: MFCD09971554
• PubChem SID: 164311285
• PubChem CID: 43810576

理论计算性质

• Acid pKa: 11.101846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.027195
• LogD (pH = 7.4): -0.3132826
• Log P: 0.24763775
• 摩尔折射率: 87.9936 cm^3
• 极化性: 34.304615 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.309

产品相关信息

• 纯度: 95%