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

• ChemBase编号: 401613
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)C(N2C(=O)CCC2)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-13(19-9-5-8-15(19)21)17(23)18-10-11-20(16(22)12-18)14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
• InChIKey: AOUREQCLDJEEGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06394985
• LogD (pH = 7.4): -0.06394984
• Log P: -0.06394983
• 摩尔折射率: 84.8575 cm^3
• 极化性: 32.767864 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: 0.5
• LOG S: -1.93
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3