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

• ChemBase编号: 323718
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cc(OC)c(c(c1)OC)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33NO6/c1-5-32-24(28)25(15-18-8-6-9-20(12-18)29-2)10-7-11-26(17-25)16-19-13-21(30-3)23(27)22(14-19)31-4/h6,8-9,12-14,27H,5,7,10-11,15-17H2,1-4H3
• InChIKey: GYKAIHMEXOFRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2844516
• LogD (pH = 7.4): 3.0445511
• Log P: 3.726674
• 摩尔折射率: 122.9138 cm^3
• 极化性: 48.06197 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.09
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5