2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 709843
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1nccc(c1)C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)12-23-9-8-22-18(25)15(23)11-17(24)21-7-6-20-16-10-14(3)4-5-19-16/h4-5,10,13,15H,6-9,11-12H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)
• InChIKey: HASYXHJEYLFPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.1232195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6137462
• LogD (pH = 7.4): 0.056191992
• Log P: 0.66605574
• 摩尔折射率: 99.2956 cm^3
• 极化性: 37.655502 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8