ethyl 3-[(2-methylphenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 444935
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2nocc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccon1)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O3/c1-3-24-19(23)20(13-17-8-5-4-7-16(17)2)10-6-11-22(15-20)14-18-9-12-25-21-18/h4-5,7-9,12H,3,6,10-11,13-15H2,1-2H3
• InChIKey: SEOPKWYQOULXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-isoxazolylmethyl)-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): 1.7714862
• LogD (pH = 7.4): 3.3991513
• Log P: 3.7401884
• 摩尔折射率: 97.5043 cm^3
• 极化性: 37.643562 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5