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

• ChemBase编号: 341868
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C2CCCCC2)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C28H33FN4O3/c29-23-8-4-7-22(16-23)28(18-26(35)33(27(28)36)20-21-6-5-11-30-19-21)17-25(34)32-14-12-31(13-15-32)24-9-2-1-3-10-24/h4-8,11,16,19,24H,1-3,9-10,12-15,17-18,20H2
• InChIKey: KMKQPFRXPWQPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-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): -0.22717096
• LogD (pH = 7.4): 1.6171179
• Log P: 2.5236382
• 摩尔折射率: 133.967 cm^3
• 极化性: 51.829037 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6