3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 325537
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(N(CC1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3/c1-17-15-28(10-9-27(17)2)21(30)12-24(19-6-3-7-20(25)11-19)13-22(31)29(23(24)32)16-18-5-4-8-26-14-18/h3-8,11,14,17H,9-10,12-13,15-16H2,1-2H3
• InChIKey: DLOLNVACXGYWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3,4-dimethyl-1-piperazinyl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76884574
• LogD (pH = 7.4): 0.86744106
• Log P: 1.1409427
• 摩尔折射率: 117.3716 cm^3
• 极化性: 45.205944 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.9
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5