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

• ChemBase编号: 593010
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCc2nccnc2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C24H31N3O3/c1-2-30-23(29)24(12-6-9-20-7-4-3-5-8-20)13-17-27(18-14-24)22(28)11-10-21-19-25-15-16-26-21/h3-5,7-8,15-16,19H,2,6,9-14,17-18H2,1H3
• InChIKey: HTDCCEGNKLBTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-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): 2.7338758
• LogD (pH = 7.4): 2.7338803
• Log P: 2.7338803
• 摩尔折射率: 115.1432 cm^3
• 极化性: 45.078896 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.28
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8