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

• ChemBase编号: 820757
• 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)NCCNc1ncccc1C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCNc1ncccc1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)12-23-10-9-22-18(25)15(23)11-16(24)19-7-8-21-17-14(3)5-4-6-20-17/h4-6,13,15H,7-12H2,1-3H3,(H,19,24)(H,20,21)(H,22,25)
• InChIKey: MTUCYEXONFJDJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.509731
• LogD (pH = 7.4): 0.17973423
• Log P: 0.66605574
• 摩尔折射率: 99.2956 cm^3
• 极化性: 37.657085 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