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

• ChemBase编号: 422899
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: C1(CN(C(=O)COc2ccccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)COc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29NO5/c1-3-29-23(27)24(16-19-9-7-12-21(15-19)28-2)13-8-14-25(18-24)22(26)17-30-20-10-5-4-6-11-20/h4-7,9-12,15H,3,8,13-14,16-18H2,1-2H3
• InChIKey: MTEYWKQVAVJVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.576567
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6424031
• LogD (pH = 7.4): 3.6424031
• Log P: 3.6424031
• 摩尔折射率: 113.6272 cm^3
• 极化性: 44.62082 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.89
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6