ethyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 647483
• 分子式: C21H30N4O5
• 平均质量: 418.4867
• 单一同位素质量: 418.22162008
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C21H30N4O5/c1-3-30-21(28)24-12-10-23(11-13-24)19(26)14-17-20(27)22-8-9-25(17)15-16-6-4-5-7-18(16)29-2/h4-7,17H,3,8-15H2,1-2H3,(H,22,27)
• InChIKey: WWSVOQDFDDIHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.8834505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5465965
• LogD (pH = 7.4): 0.079369605
• Log P: 0.09763799
• 摩尔折射率: 110.7368 cm^3
• 极化性: 43.06956 Å^3
• 极化表面积: 91.42 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.5
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4