ethyl 3-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 525217
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(CN(C(=O)CCc2nccnc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-2-29-22(28)23(13-11-19-7-4-3-5-8-19)12-6-16-26(18-23)21(27)10-9-20-17-24-14-15-25-20/h3-5,7-8,14-15,17H,2,6,9-13,16,18H2,1H3
• InChIKey: UXYMJWIAQRJPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4452145
• LogD (pH = 7.4): 2.445219
• Log P: 2.445219
• 摩尔折射率: 110.3882 cm^3
• 极化性: 43.313522 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.93
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7