3-benzyl-4-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 670786
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-4-23-15(3)12-14(2)18(20(23)26)21(27)24-11-10-22-19(25)17(24)13-16-8-6-5-7-9-16/h5-9,12,17H,4,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: CLBCSQMDVRVMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-benzyl-4-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)piperazin-2-one
• 别名: 3-benzyl-4-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.242567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2187145
• LogD (pH = 7.4): 1.2187148
• Log P: 1.218715
• 摩尔折射率: 105.429 cm^3
• 极化性: 39.640205 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4