ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 366077
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: C1(CN(C(=O)CCC(=O)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)OC)Cc1ccccc1C
• InChI: InChI=1S/C21H29NO5/c1-4-27-20(25)21(14-17-9-6-5-8-16(17)2)12-7-13-22(15-21)18(23)10-11-19(24)26-3/h5-6,8-9H,4,7,10-15H2,1-3H3
• InChIKey: IPPFMAQPFLSQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methoxy-4-oxobutanoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(4-methoxy-4-oxobutanoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.767349
• LogD (pH = 7.4): 2.767349
• Log P: 2.767349
• 摩尔折射率: 101.9055 cm^3
• 极化性: 39.903038 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.62
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6