3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 377514
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2cc(OC)ccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-31-27(34)20-30(29(31)36,24-13-11-23(12-14-24)22-7-4-3-5-8-22)21-28(35)33-17-15-32(16-18-33)25-9-6-10-26(19-25)37-2/h3-14,19H,15-18,20-21H2,1-2H3
• InChIKey: YTQBLVJRRQEKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-{2-[4-(3-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.455204
• LogD (pH = 7.4): 3.4555352
• Log P: 3.4555395
• 摩尔折射率: 142.3786 cm^3
• 极化性: 55.814156 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -6.36
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5