3-butyl-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 590259
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-5-6-7-13-16(22)19(4)8-9-20(13)17(23)14-11(2)10-12(3)18-15(14)21/h10,13H,5-9H2,1-4H3,(H,18,21)
• InChIKey: WYKRXNOMUAEEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.033729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6172388
• LogD (pH = 7.4): 0.6171509
• Log P: 0.6172403
• 摩尔折射率: 89.7874 cm^3
• 极化性: 33.74774 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: 0.76
• LOG S: -2.18
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4