3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 319571
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(Cc2ccccc2)CC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C30H32N4O3/c1-23-7-5-6-10-26(23)30(20-28(36)34(29(30)37)22-25-11-13-31-14-12-25)19-27(35)33-17-15-32(16-18-33)21-24-8-3-2-4-9-24/h2-14H,15-22H2,1H3
• InChIKey: GPGBPCXIXXWCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0972917
• LogD (pH = 7.4): 2.638977
• Log P: 2.8195603
• 摩尔折射率: 142.3902 cm^3
• 极化性: 55.032833 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.61
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7