3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 565981
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O5/c1-35-18-16-29-12-14-30(15-13-29)24(32)19-27(22-7-3-2-4-8-22)20-25(33)31(26(27)34)11-6-17-36-23-9-5-10-28-21-23/h2-5,7-10,21H,6,11-20H2,1H3
• InChIKey: UCVHRGIZFDGFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• 摩尔折射率: 134.5849 cm^3
• 极化性: 52.437065 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 18.607103
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0102538
• LogD (pH = 7.4): 0.38323972
• Log P: 0.51422644

Provided by Chembridge

• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.69