ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 746234
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(c(cc2)OC)O)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(c(c1)O)OC)CCOc1ccccc1
• InChI: InChI=1S/C24H31NO5/c1-3-29-23(27)24(13-15-30-20-8-5-4-6-9-20)12-7-14-25(18-24)17-19-10-11-22(28-2)21(26)16-19/h4-6,8-11,16,26H,3,7,12-15,17-18H2,1-2H3
• InChIKey: URMIJFLANRKXHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.875135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5304556
• LogD (pH = 7.4): 3.2980933
• Log P: 3.96301
• 摩尔折射率: 116.081 cm^3
• 极化性: 45.539425 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: 4.83
• LOG S: -3.74
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7