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

• ChemBase编号: 480803
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-31-16-14-30-27(31)26(36)22-9-6-15-33(19-22)25(35)18-29(17-24(34)32(2)28(29)37)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-5,7-8,10-14,16,22H,6,9,15,17-19H2,1-2H3
• InChIKey: CZCGFVMMEPAKNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693749
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3247879
• LogD (pH = 7.4): 2.3407705
• Log P: 2.3409789
• 摩尔折射率: 138.7405 cm^3
• 极化性: 54.47095 Å^3
• 极化表面积: 92.58 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: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.91
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 6