4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 503280
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H33N5O2/c1-21(2,3)16-26-8-7-23-20(28)18(26)13-19(27)25-11-9-24(10-12-25)15-17-5-4-6-22-14-17/h4-6,14,18H,7-13,15-16H2,1-3H3,(H,23,28)
• InChIKey: RYSRVFAIDWIRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Log P: 0.45694742
• 摩尔折射率: 109.6156 cm^3
• 极化性: 42.905 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.393821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2189682
• LogD (pH = 7.4): 0.2030207

Provided by Chembridge

• Log P: 2.35
• LOG S: 0.5
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1