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

• ChemBase编号: 355779
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)cccc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCn1ccccc1=O
• InChI: InChI=1S/C21H25N3O3/c1-16-6-7-18(13-17(16)2)14-23-11-12-24(15-21(23)27)20(26)8-10-22-9-4-3-5-19(22)25/h3-7,9,13H,8,10-12,14-15H2,1-2H3
• InChIKey: FSSQBPNVYVRWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2941272
• LogD (pH = 7.4): 1.2941273
• Log P: 1.2941273
• 摩尔折射率: 105.7678 cm^3
• 极化性: 39.485172 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.94
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5