3-(3-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 823833
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(CC1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H27N3O4/c1-25-21(28)16-24(23(25)30,18-7-6-10-20(15-18)31-2)17-22(29)27-13-11-26(12-14-27)19-8-4-3-5-9-19/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: DABWPOXCRJFQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8046674
• LogD (pH = 7.4): 1.808268
• Log P: 1.808314
• 摩尔折射率: 117.2424 cm^3
• 极化性: 44.87746 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.34
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4