ethyl 1-[(2-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 769865
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CCN(Cc2c(O)cccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(14-17-28-20-9-4-3-5-10-20)12-15-24(16-13-23)18-19-8-6-7-11-21(19)25/h3-11,25H,2,12-18H2,1H3
• InChIKey: FOUOFMYAOVNFBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0245833
• LogD (pH = 7.4): 2.6698692
• Log P: 3.327545
• 摩尔折射率: 109.7718 cm^3
• 极化性: 43.02119 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.81
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7