4-(2,2-dimethylpropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 454383
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,3)16-25-10-9-22-20(27)18(25)15-19(26)24-13-11-23(12-14-24)17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,22,27)
• InChIKey: CKPNKRDQQZMWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.335064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14383578
• LogD (pH = 7.4): 1.6320297
• Log P: 1.841267
• 摩尔折射率: 107.6584 cm^3
• 极化性: 41.57802 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.5
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5