ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 793694
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCc3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ocnc1C)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-3-26-20(25)21(12-10-17-8-5-4-6-9-17)11-7-13-23(14-21)19(24)18-16(2)22-15-27-18/h4-6,8-9,15H,3,7,10-14H2,1-2H3
• InChIKey: MAGITYANMJYLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5751765
• LogD (pH = 7.4): 2.5751767
• Log P: 2.5751767
• 摩尔折射率: 101.6518 cm^3
• 极化性: 38.981277 Å^3
• 极化表面积: 72.64 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: 2.98
• LOG S: -3.75
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5