1-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 583962
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CCCCC1c1nccn1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N4O3/c1-30-17-15-29-26(30)23-10-6-7-16-32(23)25(34)19-28(18-24(33)31(2)27(28)35)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-5,8-9,11-15,17,23H,6-7,10,16,18-19H2,1-2H3
• InChIKey: FFHKTSZCRLRIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3329608
• LogD (pH = 7.4): 2.8252342
• Log P: 2.840139
• 摩尔折射率: 133.0452 cm^3
• 极化性: 52.56724 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -6.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5