ethyl 1-[(3-hydroxyphenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 641982
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(O)ccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1)O)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(13-15-28-21-10-4-3-5-11-21)12-7-14-24(18-23)17-19-8-6-9-20(25)16-19/h3-6,8-11,16,25H,2,7,12-15,17-18H2,1H3
• InChIKey: FMSHMUZRIFIZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-hydroxyphenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-hydroxyphenyl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-hydroxybenzyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 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
• Acid pKa: 9.473007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4348747
• LogD (pH = 7.4): 3.1925213
• Log P: 3.994214
• 摩尔折射率: 109.6178 cm^3
• 极化性: 43.020977 Å^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -3.88