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

• ChemBase编号: 420836
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2c(O)cccc2)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H30N4O4/c1-21-7-2-3-9-23(21)29(18-27(36)33(28(29)37)20-22-8-6-12-30-19-22)17-26(35)32-15-13-31(14-16-32)24-10-4-5-11-25(24)34/h2-12,19,34H,13-18,20H2,1H3
• InChIKey: DQDQQDKQAFYTLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6105547
• LogD (pH = 7.4): 2.680948
• Log P: 2.682642
• 摩尔折射率: 140.257 cm^3
• 极化性: 53.417706 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.67
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6