3-(2-methylphenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 443130
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2c(C)cccc2)CC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C30H32N4O3/c1-22-7-3-5-9-25(22)30(20-28(36)34(29(30)37)21-24-11-13-31-14-12-24)19-27(35)33-17-15-32(16-18-33)26-10-6-4-8-23(26)2/h3-14H,15-21H2,1-2H3
• InChIKey: WWGHBFMHAOQVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3844452
• LogD (pH = 7.4): 3.497939
• Log P: 3.4996288
• 摩尔折射率: 143.3173 cm^3
• 极化性: 54.570995 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.55
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6