4-(2,2-diphenylethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 860732
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(CC(=O)N2CCN(CC2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-27-14-16-28(17-15-27)24(30)18-23-25(31)26-12-13-29(23)19-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3,(H,26,31)
• InChIKey: IGEFPRBULGKLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diphenylethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-(2,2-diphenylethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,2-diphenylethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.418696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.706078
• LogD (pH = 7.4): 1.3289609
• Log P: 1.8397539
• 摩尔折射率: 122.9518 cm^3
• 极化性: 47.801723 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.4
• LOG S: -3.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6