1-(3,5-dimethylphenyl)-4-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 317270
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)cccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H23N3O3/c1-15-11-16(2)13-17(12-15)23-10-9-22(14-20(23)26)19(25)6-8-21-7-4-3-5-18(21)24/h3-5,7,11-13H,6,8-10,14H2,1-2H3
• InChIKey: NFKFPEKRQUVYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[3-(2-oxopyridin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2276126
• LogD (pH = 7.4): 1.2276126
• Log P: 1.2276126
• 摩尔折射率: 100.9328 cm^3
• 极化性: 37.63716 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4