1-(4-methylphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 465174
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)C(N2C(=O)CCC2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H23N3O3/c1-13-5-7-15(8-6-13)21-11-10-19(12-17(21)23)18(24)14(2)20-9-3-4-16(20)22/h5-8,14H,3-4,9-12H2,1-2H3
• InChIKey: VZXKSPRJPRUDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304109
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44947153
• LogD (pH = 7.4): 0.44947156
• Log P: 0.44947156
• 摩尔折射率: 89.8987 cm^3
• 极化性: 34.52761 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3