1-methyl-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 431768
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2ccccc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H30N2O3/c1-31-27(33)19-30(29(31)35,26-16-14-24(15-17-26)22-9-4-2-5-10-22)20-28(34)32-18-8-13-25(21-32)23-11-6-3-7-12-23/h2-7,9-12,14-17,25H,8,13,18-21H2,1H3
• InChIKey: HOGHEDRCSMNOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2241135
• LogD (pH = 7.4): 4.224114
• Log P: 4.224114
• 摩尔折射率: 136.0754 cm^3
• 极化性: 54.02579 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -7.49
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5