ethyl 1-(2-methoxyacetyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 329180
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(CN(C(=O)COC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C19H27NO4/c1-4-24-18(22)19(12-16-9-6-5-8-15(16)2)10-7-11-20(14-19)17(21)13-23-3/h5-6,8-9H,4,7,10-14H2,1-3H3
• InChIKey: YZVVYMGEWUAMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyacetyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyacetyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(methoxyacetyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.826967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6224706
• LogD (pH = 7.4): 2.6224706
• Log P: 2.6224706
• 摩尔折射率: 92.6965 cm^3
• 极化性: 36.133717 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 3.39
• LOG S: -2.0
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4