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

• ChemBase编号: 686487
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(c(c(OC)ccc1)O)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H31NO5/c1-3-29-23(27)24(14-17-30-20-9-5-4-6-10-20)12-15-25(16-13-24)18-19-8-7-11-21(28-2)22(19)26/h4-11,26H,3,12-18H2,1-2H3
• InChIKey: OXNNXZXOFWUOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.368083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0420614
• LogD (pH = 7.4): 2.7764049
• Log P: 3.545567
• 摩尔折射率: 116.235 cm^3
• 极化性: 45.53966 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: 3.99
• LOG S: -3.72
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7