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

• ChemBase编号: 619805
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)OCC)CO)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C26H35NO5/c1-3-30-24-11-10-21(18-22(24)20-28)19-27-15-12-26(13-16-27,25(29)31-4-2)14-17-32-23-8-6-5-7-9-23/h5-11,18,28H,3-4,12-17,19-20H2,1-2H3
• InChIKey: KGZSBGPQDDOSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-(2-phenoxyethyl)-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): 1.4992486
• LogD (pH = 7.4): 3.2398124
• Log P: 3.8202982
• 摩尔折射率: 125.8186 cm^3
• 极化性: 49.22987 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.46
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8