ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

• ChemBase编号: 562161
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: C1(CN(C(=O)C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H27NO5/c1-3-30-23(28)24(16-18-9-7-12-20(15-18)29-2)13-8-14-25(17-24)22(27)21(26)19-10-5-4-6-11-19/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3
• InChIKey: UWEIBEIOFXRTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[oxo(phenyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8393328
• LogD (pH = 7.4): 3.8393328
• Log P: 3.8393328
• 摩尔折射率: 113.2771 cm^3
• 极化性: 43.992985 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.36
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5