2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-phenylpropan-2-yl)acetamide

• ChemBase编号: 590236
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(NC(c1ccccc1)(C)C)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-21(2,17-8-4-3-5-9-17)24-19(26)13-18-20(27)23-11-12-25(18)15-16-7-6-10-22-14-16/h3-10,14,18H,11-13,15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: QQVWGEPVGRFOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-phenylpropan-2-yl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-phenylpropan-2-yl)acetamide
• 别名: N-(1-methyl-1-phenylethyl)-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.808537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68792397
• LogD (pH = 7.4): 1.1739709
• Log P: 1.1854726
• 摩尔折射率: 104.1961 cm^3
• 极化性: 40.646866 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6