1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione

• ChemBase编号: 418191
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(OCc2ccccc2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-11-12-23(20(26)19(21)25)14-18(24)22-10-6-9-17(13-22)27-15-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3
• InChIKey: GQAPVMVMIVKSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione
• IUPAC传统名: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione
• 别名: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.432724
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46380544
• LogD (pH = 7.4): 0.46380544
• Log P: 0.46380544
• 摩尔折射率: 101.0169 cm^3
• 极化性: 38.999134 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6