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

• ChemBase编号: 654164
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O4/c1-2-27-16-6-4-3-5-14(16)12-22-9-8-21-19(26)15(22)11-18(25)23-10-7-20-17(24)13-23/h3-6,15H,2,7-13H2,1H3,(H,20,24)(H,21,26)
• InChIKey: RMBGQBTWCZOBPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.622871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4969088
• LogD (pH = 7.4): -0.8897091
• Log P: -0.87247527
• 摩尔折射率: 99.6264 cm^3
• 极化性: 38.679466 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -1.96
• LOG S: -1.57
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6