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

• ChemBase编号: 864963
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)CN(C(=O)C(N2C(=O)CCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-13(20-9-5-8-16(20)22)18(24)19-10-11-21(17(23)12-19)14-6-3-4-7-15(14)25-2/h3-4,6-7,13H,5,8-12H2,1-2H3
• InChIKey: NHGOTKRKFIJJJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254544
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22162113
• LogD (pH = 7.4): -0.22162111
• Log P: -0.2216211
• 摩尔折射率: 91.3207 cm^3
• 极化性: 35.30884 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.34
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4