3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 424802
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccccc1)c1cccc(c1)F)C
• InChI: InChI=1S/C27H33FN4O3/c1-29(2)11-16-32-25(34)19-27(26(32)35,22-9-6-10-23(28)17-22)18-24(33)31-14-12-30(13-15-31)20-21-7-4-3-5-8-21/h3-10,17H,11-16,18-20H2,1-2H3
• InChIKey: PAUCSNABYUEHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5475078
• LogD (pH = 7.4): 0.63320035
• Log P: 1.9606847
• 摩尔折射率: 133.1288 cm^3
• 极化性: 51.288246 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.69
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7