1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 444816
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(CN(CC1)c1ccccc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2C)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H32FN3O3/c1-20-19-30(23-10-3-2-4-11-23)14-15-31(20)25(33)17-28(21-8-7-9-22(29)16-21)18-26(34)32(27(28)35)24-12-5-6-13-24/h2-4,7-11,16,20,24H,5-6,12-15,17-19H2,1H3
• InChIKey: QCJDBEQFHIYPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(2-methyl-4-phenyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8746533
• LogD (pH = 7.4): 3.8798969
• Log P: 3.879964
• 摩尔折射率: 131.8276 cm^3
• 极化性: 50.49742 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -7.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5