ethyl 4-{2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 587085
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C18H26N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)16(23)12-15-17(24)19-5-6-22(15)13-14-4-3-11-27-14/h3-4,11,15H,2,5-10,12-13H2,1H3,(H,19,24)
• InChIKey: CXKKNBYFZQOJIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8395195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8354846
• LogD (pH = 7.4): 0.121016994
• Log P: 0.16819063
• 摩尔折射率: 101.1635 cm^3
• 极化性: 39.249462 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: 2.28
• LOG S: -1.8
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4