3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 330167
• 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(CC1)c1ccccc1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c34-26(32-19-17-31(18-20-32)25-12-5-2-6-13-25)21-29(23-9-3-1-4-10-23)22-27(35)33(28(29)36)16-14-24-11-7-8-15-30-24/h1-13,15H,14,16-22H2
• InChIKey: NMPLEISVECCOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7436922
• LogD (pH = 7.4): 2.7906406
• Log P: 2.7912705
• 摩尔折射率: 137.4121 cm^3
• 极化性: 52.88653 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -6.13
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7