ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 698979
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)CC(C)(C)C
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C21H37N3O4/c1-5-28-18(26)14-21(9-7-6-8-10-21)23-17(25)13-16-19(27)22-11-12-24(16)15-20(2,3)4/h16H,5-15H2,1-4H3,(H,22,27)(H,23,25)
• InChIKey: ZFZZMICPSAQCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• 别名: ethyl [1-({[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 14.219369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22871155
• LogD (pH = 7.4): 1.6484963
• Log P: 1.8200884
• 摩尔折射率: 107.4186 cm^3
• 极化性: 42.67911 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -1.55
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7