ethyl 4-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 496301
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCc2nccnc2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C23H29N3O3/c1-2-29-22(28)23(11-10-19-6-4-3-5-7-19)12-16-26(17-13-23)21(27)9-8-20-18-24-14-15-25-20/h3-7,14-15,18H,2,8-13,16-17H2,1H3
• InChIKey: UPKSJVMMOSBHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[3-(2-pyrazinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.289307
• LogD (pH = 7.4): 2.2893116
• Log P: 2.2893116
• 摩尔折射率: 110.5422 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: 1.48
• LOG S: -4.06
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7