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

• ChemBase编号: 590457
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)OC)O)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C24H31NO5/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-25(15-12-24)18-19-9-10-22(28-2)21(26)17-19/h4-10,17,26H,3,11-16,18H2,1-2H3
• InChIKey: IHTKCDIXTXILJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9814044
• LogD (pH = 7.4): 3.5971625
• Log P: 3.9272747
• 摩尔折射率: 116.235 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: 4.04
• LOG S: -3.77
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7