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

• ChemBase编号: 534191
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(CN(C(=O)c2nccnc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nccnc1)Cc1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-3-27-20(26)21(13-17-8-5-4-7-16(17)2)9-6-12-24(15-21)19(25)18-14-22-10-11-23-18/h4-5,7-8,10-11,14H,3,6,9,12-13,15H2,1-2H3
• InChIKey: AEDBTGKSNXGTCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6012719
• LogD (pH = 7.4): 2.601272
• Log P: 2.601272
• 摩尔折射率: 102.2278 cm^3
• 极化性: 39.351788 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.25
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4