ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 350726
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cc(OC)c(c(c1)OC)O)Cc1ccccc1C
• InChI: InChI=1S/C25H33NO5/c1-5-31-24(28)25(15-20-10-7-6-9-18(20)2)11-8-12-26(17-25)16-19-13-21(29-3)23(27)22(14-19)30-4/h6-7,9-10,13-14,27H,5,8,11-12,15-17H2,1-4H3
• InChIKey: ARNQPCCXZWYDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(4-hydroxy-3,5-dimethoxybenzyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.436622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8813525
• LogD (pH = 7.4): 3.6344829
• Log P: 4.3762093
• 摩尔折射率: 121.4918 cm^3
• 极化性: 47.30305 Å^3
• 极化表面积: 68.23 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: 4.85
• LOG S: -3.66
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5