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

• ChemBase编号: 487029
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)O)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO3/c1-2-27-21(26)22(15-18-7-3-4-9-20(18)23)10-12-24(13-11-22)16-17-6-5-8-19(25)14-17/h3-9,14,25H,2,10-13,15-16H2,1H3
• InChIKey: BPQWFEMBLWTRCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6806843
• LogD (pH = 7.4): 4.398328
• Log P: 4.7582235
• 摩尔折射率: 108.483 cm^3
• 极化性: 42.363586 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: 4.69
• LOG S: -4.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5