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

• ChemBase编号: 350708
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2c(O)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FNO3/c1-2-27-21(26)22(15-17-6-5-8-19(23)14-17)10-12-24(13-11-22)16-18-7-3-4-9-20(18)25/h3-9,14,25H,2,10-13,15-16H2,1H3
• InChIKey: QIUDWZPLQGLNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.216465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3769937
• LogD (pH = 7.4): 3.0083477
• Log P: 3.684511
• 摩尔折射率: 103.8946 cm^3
• 极化性: 40.152832 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: 4.07
• LOG S: -4.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5