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

• ChemBase编号: 324614
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-27-12-14-28(15-13-27)22(30)17-25(20-7-3-2-4-8-20)18-23(31)29(24(25)32)11-6-16-33-21-9-5-10-26-19-21/h2-5,7-10,19H,6,11-18H2,1H3
• InChIKey: QNKJOXZEFQNILW-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-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0736607
• LogD (pH = 7.4): 0.3974093
• Log P: 0.561202
• 摩尔折射率: 123.5414 cm^3
• 极化性: 48.052475 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.76
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8