1-cyclopentyl-4-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one

• ChemBase编号: 386634
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CN(C(=O)CC2N(CC(C)(C)C)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C20H34N4O3/c1-20(2,3)14-23-9-8-21-19(27)16(23)12-17(25)22-10-11-24(18(26)13-22)15-6-4-5-7-15/h15-16H,4-14H2,1-3H3,(H,21,27)
• InChIKey: DZEQALDLSBWXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.118505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3195279
• LogD (pH = 7.4): 0.18310809
• Log P: 0.4045969
• 摩尔折射率: 103.2542 cm^3
• 极化性: 40.554977 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -0.38
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5