2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 458731
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cn(nc1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C26H31N5O2/c1-30-18-20(17-29-30)12-13-27-25(32)16-24-26(33)28-14-15-31(24)19-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,17-18,23-24H,12-16,19H2,1H3,(H,27,32)(H,28,33)
• InChIKey: WKKKCGVFRLKNQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.116622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2436821
• LogD (pH = 7.4): 1.8703098
• Log P: 2.2099526
• 摩尔折射率: 140.276 cm^3
• 极化性: 49.635567 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.69
• LOG S: -3.01
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9