3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 507798
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-25-11-13-26(14-12-25)20(28)15-23(19-5-3-2-4-6-19)16-21(29)27(22(23)30)17-18-7-9-24-10-8-18/h2-10H,11-17H2,1H3
• InChIKey: UUJYPIWQPYXRTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0927894
• LogD (pH = 7.4): 0.41722852
• Log P: 0.58166575
• 摩尔折射率: 112.7364 cm^3
• 极化性: 43.67992 Å^3
• 极化表面积: 73.82 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: 1.56
• LOG S: -2.04
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5