2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 530854
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ncccc1C
• InChI: InChI=1S/C18H28N4O2/c1-13-6-5-7-19-14(13)11-21-16(23)10-15-17(24)20-8-9-22(15)12-18(2,3)4/h5-7,15H,8-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: BSTATBJJXYZGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.139261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8119631
• LogD (pH = 7.4): 0.7475131
• Log P: 0.98104507
• 摩尔折射率: 93.1878 cm^3
• 极化性: 36.507603 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: 1.9
• LOG S: -0.92
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6