ethyl 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 587618
• 分子式: C21H33NO5
• 平均质量: 379.49042
• 单一同位素质量: 379.23587316
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)OCC)CO)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(c(c1)CO)OCC)C(=O)OCC
• InChI: InChI=1S/C21H33NO5/c1-4-26-19-7-6-17(14-18(19)16-23)15-22-11-8-21(9-12-22,10-13-25-3)20(24)27-5-2/h6-7,14,23H,4-5,8-13,15-16H2,1-3H3
• InChIKey: YNFPCEIAAUKVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19177671
• LogD (pH = 7.4): 1.5487871
• Log P: 2.129273
• 摩尔折射率: 106.3099 cm^3
• 极化性: 41.498096 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.83
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6