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

• ChemBase编号: 618115
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C(C(=O)N1CCN(C(=O)OCC)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1N(CCNC1=O)CCC(C)C
• InChI: InChI=1S/C18H32N4O4/c1-4-26-18(25)22-11-9-21(10-12-22)16(23)13-15-17(24)19-6-8-20(15)7-5-14(2)3/h14-15H,4-13H2,1-3H3,(H,19,24)
• InChIKey: YTBBEGOXXIWLON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7433707
• LogD (pH = 7.4): -0.15423699
• Log P: 0.14175425
• 摩尔折射率: 98.0832 cm^3
• 极化性: 38.325012 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.7
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4