3-(3-fluorophenyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 596914
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCO)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O4/c25-20-5-1-4-19(13-20)24(14-21(31)28-9-7-27(8-10-28)11-12-30)15-22(32)29(23(24)33)17-18-3-2-6-26-16-18/h1-6,13,16,30H,7-12,14-15,17H2
• InChIKey: LUAHTBBUQDXOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4335175
• LogD (pH = 7.4): -0.08167953
• Log P: 0.034265667
• 摩尔折射率: 119.2451 cm^3
• 极化性: 45.858658 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.02
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7