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

• ChemBase编号: 742004
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-24(15-16-26-12-6-10-23-26)20(27)17-19-21(28)22-11-14-25(19)13-9-18-7-4-3-5-8-18/h3-8,10,12,19H,2,9,11,13-17H2,1H3,(H,22,28)
• InChIKey: OMAAHBNXYDOWTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28120553
• LogD (pH = 7.4): 0.9734959
• Log P: 1.0802463
• 摩尔折射率: 120.0761 cm^3
• 极化性: 41.9689 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.87
• LOG S: -1.79
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8