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

• ChemBase编号: 485069
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-31-26(33)18-29(28(31)35,23-11-9-22(10-12-23)21-6-3-2-4-7-21)19-27(34)32-16-13-24(14-17-32)36-25-8-5-15-30-20-25/h2-12,15,20,24H,13-14,16-19H2,1H3
• InChIKey: BTBOMXRAEFWJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]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): 2.2412684
• LogD (pH = 7.4): 2.308562
• Log P: 2.3095095
• 摩尔折射率: 135.1941 cm^3
• 极化性: 53.7734 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.9
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6