ethyl 3-[(2-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 342747
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2ccc(cc2)O)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)O)Cc1ccccc1F
• InChI: InChI=1S/C22H26FNO3/c1-2-27-21(26)22(14-18-6-3-4-7-20(18)23)12-5-13-24(16-22)15-17-8-10-19(25)11-9-17/h3-4,6-11,25H,2,5,12-16H2,1H3
• InChIKey: AXAMEGUYLZGBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(4-hydroxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.526475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8290812
• LogD (pH = 7.4): 3.5904448
• Log P: 4.4029355
• 摩尔折射率: 103.7406 cm^3
• 极化性: 40.152496 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5