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

• ChemBase编号: 486188
• 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(Cc2c(O)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1O)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO3/c1-2-27-21(26)22(15-17-7-3-5-9-19(17)23)11-13-24(14-12-22)16-18-8-4-6-10-20(18)25/h3-10,25H,2,11-16H2,1H3
• InChIKey: ZSZRYPUZXWZKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.209574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8542969
• LogD (pH = 7.4): 3.4941945
• Log P: 4.1593037
• 摩尔折射率: 108.483 cm^3
• 极化性: 42.363796 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: 4.64
• LOG S: -4.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5