ethyl 3-[(3-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate

• ChemBase编号: 338404
• 分子式: C20H28ClNO3
• 平均质量: 365.89422
• 单一同位素质量: 365.17577144
• SMILES: C1(CN(C(=O)C(C)(C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClNO3/c1-5-25-18(24)20(13-15-8-6-9-16(21)12-15)10-7-11-22(14-20)17(23)19(2,3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3
• InChIKey: JUNMWRBLMQORKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6867504
• LogD (pH = 7.4): 4.686752
• Log P: 4.686752
• 摩尔折射率: 99.7091 cm^3
• 极化性: 39.223656 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.35
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4