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

• ChemBase编号: 688351
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)c1ccncc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3/c1-31-26(33)19-29(28(31)35,25-9-7-22(8-10-25)21-5-3-2-4-6-21)20-27(34)32-17-13-24(14-18-32)23-11-15-30-16-12-23/h2-12,15-16,24H,13-14,17-20H2,1H3
• InChIKey: FUEJMOZFSSAHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.17
• LOG S: -6.47
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 133.9955 cm^3
• 极化性: 53.106133 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8133461
• LogD (pH = 7.4): 2.9267716
• Log P: 2.9284875