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

• ChemBase编号: 615217
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C21H30N4O4/c1-3-29-21(28)24-12-10-23(11-13-24)19(26)14-18-20(27)22-8-9-25(18)15-17-7-5-4-6-16(17)2/h4-7,18H,3,8-15H2,1-2H3,(H,22,27)
• InChIKey: NZZDEYCUNOELBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5489069
• LogD (pH = 7.4): 0.6716121
• Log P: 0.76873064
• 摩尔折射率: 109.3148 cm^3
• 极化性: 42.29034 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 3.08
• LOG S: -1.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4