3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 556473
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCC)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H32N4O3/c1-3-12-28-13-15-29(16-14-28)23(31)17-26(22-7-5-4-6-20(22)2)18-24(32)30(25(26)33)19-21-8-10-27-11-9-21/h4-11H,3,12-19H2,1-2H3
• InChIKey: UVWRCQJQWDFUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-oxo-2-(4-propyl-1-piperazinyl)ethyl]-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2476308
• LogD (pH = 7.4): 1.5436176
• Log P: 1.9744174
• 摩尔折射率: 127.0502 cm^3
• 极化性: 49.123714 Å^3

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.7