6-oxo-1-(3-phenylpropyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 509040
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccnc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1nccnc1
• InChI: InChI=1S/C21H26N4O2/c26-20-9-8-18(21(27)24-11-10-19-15-22-12-13-23-19)16-25(20)14-4-7-17-5-2-1-3-6-17/h1-3,5-6,12-13,15,18H,4,7-11,14,16H2,(H,24,27)
• InChIKey: JNYJNQLXLMSFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-[2-(2-pyrazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 103.005 cm^3
• 极化性: 40.073513 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.258862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9493322
• LogD (pH = 7.4): 0.94933665
• Log P: 0.9493367

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.46