ethyl 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 551705
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c(c(OCC)ccc2)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1O)OCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33NO5/c1-4-30-22-11-7-9-20(23(22)27)18-26-14-12-25(13-15-26,24(28)31-5-2)17-19-8-6-10-21(16-19)29-3/h6-11,16,27H,4-5,12-15,17-18H2,1-3H3
• InChIKey: SESCWBOJVLPNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3-ethoxy-2-hydroxybenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.24502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4262117
• LogD (pH = 7.4): 3.1328814
• Log P: 3.868496
• 摩尔折射率: 121.3532 cm^3
• 极化性: 47.377968 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.86
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5