4-(2,2-diphenylethyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 621122
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(CC(=O)N2CCN(CC2)CCC)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-2-14-29-16-18-30(19-17-29)26(32)20-25-27(33)28-13-15-31(25)21-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,24-25H,2,13-21H2,1H3,(H,28,33)
• InChIKey: UVUIMAOUFPAKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3743404
• LogD (pH = 7.4): 1.941921
• Log P: 2.7190843
• 摩尔折射率: 132.2244 cm^3
• 极化性: 51.48947 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 4.79
• LOG S: -1.71
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6