1-methyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 399281
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2ncccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-30-25(33)19-28(27(30)35,23-12-10-22(11-13-23)21-7-3-2-4-8-21)20-26(34)32-17-15-31(16-18-32)24-9-5-6-14-29-24/h2-14H,15-20H2,1H3
• InChIKey: YTRBANHFZHQHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1229575
• LogD (pH = 7.4): 2.9480596
• Log P: 2.9899957
• 摩尔折射率: 134.072 cm^3
• 极化性: 52.39658 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 2.46
• LOG S: -6.49
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5