3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 515009
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c33-25(31-16-14-30(15-17-31)24-11-5-2-6-12-24)18-28(23-9-3-1-4-10-23)19-26(34)32(27(28)35)21-22-8-7-13-29-20-22/h1-13,20H,14-19,21H2
• InChIKey: DYFZGUGCTYPCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-phenyl-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.397361
• LogD (pH = 7.4): 2.4717379
• Log P: 2.472786
• 摩尔折射率: 133.2349 cm^3
• 极化性: 51.042572 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.94
• LOG S: -5.19
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6