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

• ChemBase编号: 402210
• 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)N1CCN(Cc2ccccc2)CC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c34-26(32-17-15-31(16-18-32)21-23-7-3-1-4-8-23)19-29(25-9-5-2-6-10-25)20-27(35)33(28(29)36)22-24-11-13-30-14-12-24/h1-14H,15-22H2
• InChIKey: WDAFZJZWJCIXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-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): 0.58387035
• LogD (pH = 7.4): 2.1255558
• Log P: 2.3061388
• 摩尔折射率: 137.349 cm^3
• 极化性: 53.26792 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: 3.28
• LOG S: -3.9
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7