1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 510516
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-18-12-14-27(15-13-18)23(29)17-25(16-22(28)26(2)24(25)30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3
• InChIKey: LGJRNAKPYASULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-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): 3.012356
• LogD (pH = 7.4): 3.012356
• Log P: 3.012356
• 摩尔折射率: 116.0574 cm^3
• 极化性: 46.251118 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.84
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4