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

• ChemBase编号: 353231
• 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)Cc1cnccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-25-10-12-26(13-11-25)20(28)14-23(19-7-3-2-4-8-19)15-21(29)27(22(23)30)17-18-6-5-9-24-16-18/h2-9,16H,10-15,17H2,1H3
• InChIKey: HCESYYKFGHSBPH-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-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-phenyl-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0551176
• LogD (pH = 7.4): 0.4178435
• Log P: 0.58166575
• 摩尔折射率: 112.7364 cm^3
• 极化性: 43.680176 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: -2.03
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5