ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 629681
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccccc1C
• InChI: InChI=1S/C16H23NO2/c1-3-19-15(18)16(9-6-10-17-12-16)11-14-8-5-4-7-13(14)2/h4-5,7-8,17H,3,6,9-12H2,1-2H3
• InChIKey: CFBVVSFZDAGUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.08316794
• LogD (pH = 7.4): 1.4268035
• Log P: 3.18665
• 摩尔折射率: 76.6772 cm^3
• 极化性: 30.23315 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.17
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5