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

• ChemBase编号: 313671
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1c(cncc1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C19H31N5O2/c1-14-12-20-6-5-15(14)21-7-8-22-17(25)11-16-18(26)23-9-10-24(16)13-19(2,3)4/h5-6,12,16H,7-11,13H2,1-4H3,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: AYIGJNXTFNQFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3194997
• LogD (pH = 7.4): -0.7301818
• Log P: 0.44959906
• 摩尔折射率: 103.3802 cm^3
• 极化性: 39.491615 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: 0.77
• LOG S: -2.49
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8