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

• ChemBase编号: 455521
• 分子式: C23H33N3O6
• 平均质量: 447.52462
• 单一同位素质量: 447.23693579
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H33N3O6/c1-4-32-23(29)17-7-10-25(11-8-17)21(27)14-18-22(28)24-9-12-26(18)15-16-5-6-19(30-2)20(13-16)31-3/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: ZQISJSKMPWQMCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05271307
• LogD (pH = 7.4): 0.45326096
• Log P: 0.46566638
• 摩尔折射率: 118.4061 cm^3
• 极化性: 46.292793 Å^3
• 极化表面积: 97.41 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.74
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5