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

• ChemBase编号: 382298
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(C1)c1ccccc1)C)c1ccccc1OC
• InChI: InChI=1S/C28H35N3O5/c1-29-15-16-30(20-23(29)21-10-5-4-6-11-21)25(32)18-28(22-12-7-8-13-24(22)36-3)19-26(33)31(27(28)34)14-9-17-35-2/h4-8,10-13,23H,9,14-20H2,1-3H3
• InChIKey: CNKQTQPWBSWLCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09395039
• LogD (pH = 7.4): 1.5327545
• Log P: 1.7144182
• 摩尔折射率: 136.9356 cm^3
• 极化性: 53.315865 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.49
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7