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

• ChemBase编号: 861752
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: C1(CN(C(=O)C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C24H27NO4/c1-3-29-23(28)24(16-20-13-8-7-10-18(20)2)14-9-15-25(17-24)22(27)21(26)19-11-5-4-6-12-19/h4-8,10-13H,3,9,14-17H2,1-2H3
• InChIKey: SKFSJCLGTVQFJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5104256
• LogD (pH = 7.4): 4.5104256
• Log P: 4.5104256
• 摩尔折射率: 111.8551 cm^3
• 极化性: 43.23414 Å^3

Provided by Chembridge

• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.81