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

• ChemBase编号: 339785
• 分子式: C26H31ClN4O4
• 平均质量: 499.00174
• 单一同位素质量: 498.20338317
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(Cc2ncccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN4O4/c1-35-16-6-11-31-24(33)18-26(25(31)34,21-8-2-3-9-22(21)27)17-23(32)30-14-12-29(13-15-30)19-20-7-4-5-10-28-20/h2-5,7-10H,6,11-19H2,1H3
• InChIKey: HBNVZYTXFASBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87904173
• LogD (pH = 7.4): 1.2719287
• Log P: 1.2801665
• 摩尔折射率: 132.9279 cm^3
• 极化性: 51.794506 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.11
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8