ethyl 1-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 329505
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OCC
• InChI: InChI=1S/C23H33N3O5/c1-3-30-20-8-6-5-7-18(20)16-26-14-11-24-22(28)19(26)15-21(27)25-12-9-17(10-13-25)23(29)31-4-2/h5-8,17,19H,3-4,9-16H2,1-2H3,(H,24,28)
• InChIKey: TUXAEICCAQWDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.962689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37696108
• LogD (pH = 7.4): 0.963972
• Log P: 0.9801456
• 摩尔折射率: 116.6915 cm^3
• 极化性: 45.588196 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.59
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5