N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 420450
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-25(12-9-18-15-23-24-16-18)20(27)14-19-21(28)22-10-13-26(19)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15-16,19H,5,8-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: IJBFRHQKFKZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9094925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37226287
• LogD (pH = 7.4): 1.0714166
• Log P: 1.2557445
• 摩尔折射率: 109.9911 cm^3
• 极化性: 41.968304 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.14
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 9