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

• ChemBase编号: 414068
• 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)C(C)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)28-12-14-29(15-13-28)23(31)16-26(22-7-5-4-6-20(22)3)17-24(32)30(25(26)33)18-21-8-10-27-11-9-21/h4-11,19H,12-18H2,1-3H3
• InChIKey: ZDNLPSLIXFWILH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3388345
• LogD (pH = 7.4): 1.4473166
• Log P: 1.8684701
• 摩尔折射率: 126.945 cm^3
• 极化性: 49.123714 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 2.84
• LOG S: -2.64
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5