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

• ChemBase编号: 457986
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(c(c(c2)OC)O)OC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cc(OC)c(c(c1)OC)O)CCOc1ccccc1
• InChI: InChI=1S/C25H33NO6/c1-4-31-24(28)25(12-14-32-20-9-6-5-7-10-20)11-8-13-26(18-25)17-19-15-21(29-2)23(27)22(16-19)30-3/h5-7,9-10,15-16,27H,4,8,11-14,17-18H2,1-3H3
• InChIKey: XMAXCEWCYWLICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.388407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3587338
• LogD (pH = 7.4): 3.1197512
• Log P: 3.6814368
• 摩尔折射率: 122.5442 cm^3
• 极化性: 48.06465 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.84
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 7