ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 703799
• 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)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-27-20(26)21(11-9-17-7-4-3-5-8-17)10-6-14-24(16-21)19(25)18-15-22-12-13-23-18/h3-5,7-8,12-13,15H,2,6,9-11,14,16H2,1H3
• InChIKey: HPPLUGQVWWBXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-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): 2.5324192
• LogD (pH = 7.4): 2.5324194
• Log P: 2.5324194
• 摩尔折射率: 101.7876 cm^3
• 极化性: 39.428143 Å^3
• 极化表面积: 72.39 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: 2.58
• LOG S: -3.01
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5