4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 411757
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25N3O3/c1-16-6-8-18(9-7-16)14-22-12-13-23(15-21(22)27)19(25)10-11-24-17(2)4-3-5-20(24)26/h3-9H,10-15H2,1-2H3
• InChIKey: OJMAELVFDAOQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[3-(6-methyl-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): 0.9827786
• LogD (pH = 7.4): 0.9827786
• Log P: 0.9827786
• 摩尔折射率: 106.5457 cm^3
• 极化性: 39.56171 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: 1.37
• LOG S: -3.05
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5