3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 442153
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C28H33N3O5/c1-21(32)22-9-11-24(12-10-22)29-14-16-30(17-15-29)25(33)19-28(23-7-4-3-5-8-23)20-26(34)31(27(28)35)13-6-18-36-2/h3-5,7-12H,6,13-20H2,1-2H3
• InChIKey: JJYPYQIOBVBHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(4-acetylphenyl)-1-piperazinyl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 16.559488
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5365152
• LogD (pH = 7.4): 1.5366157
• Log P: 1.536617
• 摩尔折射率: 137.0909 cm^3
• 极化性: 52.315712 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.82
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8