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

• ChemBase编号: 338651
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C18H26N4O5/c1-2-27-18(25)21-8-6-20(7-9-21)16(23)11-15-17(24)19-4-5-22(15)12-14-3-10-26-13-14/h3,10,13,15H,2,4-9,11-12H2,1H3,(H,19,24)
• InChIKey: QDVLFKJKASOJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1561041
• LogD (pH = 7.4): -0.61825025
• Log P: -0.6044452
• 摩尔折射率: 96.787 cm^3
• 极化性: 37.47234 Å^3
• 极化表面积: 95.33 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -0.84
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4