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

• ChemBase编号: 325109
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(OC)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O4/c1-26-22(28)15-25(24(26)30,16-23(29)27-14-6-9-21(17-27)31-2)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
• InChIKey: DMYADCDWIPZIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2935598
• LogD (pH = 7.4): 2.2935598
• Log P: 2.2935598
• 摩尔折射率: 117.6215 cm^3
• 极化性: 46.931454 Å^3
• 极化表面积: 66.92 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: 3.0
• LOG S: -4.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4