1-(2-methylphenyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 575559
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CN(C(=O)CCN2C(=O)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCN1CCCC1=O
• InChI: InChI=1S/C18H23N3O3/c1-14-5-2-3-6-15(14)21-12-11-20(13-18(21)24)17(23)8-10-19-9-4-7-16(19)22/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: GEYRNXHMQYGPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.301262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11771999
• LogD (pH = 7.4): 0.117720045
• Log P: 0.11772005
• 摩尔折射率: 90.1042 cm^3
• 极化性: 34.52858 Å^3

Provided by Chembridge

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.12