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

• ChemBase编号: 595938
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)O)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31NO5/c1-4-30-23(27)24(16-18-6-5-7-20(14-18)28-2)10-12-25(13-11-24)17-19-8-9-22(29-3)21(26)15-19/h5-9,14-15,26H,4,10-13,16-17H2,1-3H3
• InChIKey: XWCUHMRLOGGXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9792736
• LogD (pH = 7.4): 3.6291406
• Log P: 4.0059342
• 摩尔折射率: 116.6046 cm^3
• 极化性: 45.536728 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.33
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5