3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 816742
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(C(C1)c1ccccc1)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-31-16-17-32(21-25(31)23-8-4-2-5-9-23)26(34)18-29(24-10-6-3-7-11-24)19-27(35)33(28(29)36)20-22-12-14-30-15-13-22/h2-15,25H,16-21H2,1H3
• InChIKey: BDSDXBRRSOMLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63598794
• LogD (pH = 7.4): 2.1826253
• Log P: 2.365906
• 摩尔折射率: 137.0192 cm^3
• 极化性: 53.267254 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.15
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6