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

• ChemBase编号: 466820
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)CCc2nccnc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1nccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29N3O4/c1-3-30-22(28)23(16-18-4-7-20(29-2)8-5-18)10-14-26(15-11-23)21(27)9-6-19-17-24-12-13-25-19/h4-5,7-8,12-13,17H,3,6,9-11,14-16H2,1-2H3
• InChIKey: DXSUMNVBVFPOQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6870672
• LogD (pH = 7.4): 1.6870717
• Log P: 1.6870717
• 摩尔折射率: 112.4044 cm^3
• 极化性: 43.99937 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6