N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 349675
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-2-25(16-17-27-14-7-11-24-27)21(28)18-20-22(29)23-12-15-26(20)13-6-10-19-8-4-3-5-9-19/h3-5,7-9,11,14,20H,2,6,10,12-13,15-18H2,1H3,(H,23,29)
• InChIKey: MTSJFUMELFSVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.147674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04451939
• LogD (pH = 7.4): 1.3606043
• Log P: 1.524815
• 摩尔折射率: 124.6771 cm^3
• 极化性: 43.810165 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 3.25
• LOG S: -2.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9