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

• ChemBase编号: 657815
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1cocc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C19H28N4O5/c1-2-28-19(26)22-7-3-15(4-8-22)21-17(24)11-16-18(25)20-6-9-23(16)12-14-5-10-27-13-14/h5,10,13,15-16H,2-4,6-9,11-12H2,1H3,(H,20,25)(H,21,24)
• InChIKey: JXSXULKMRJDYJZ-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]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.75733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1677302
• LogD (pH = 7.4): -0.6608768
• Log P: -0.64843476
• 摩尔折射率: 101.2913 cm^3
• 极化性: 39.3003 Å^3
• 极化表面积: 104.12 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: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.81
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5