1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 611154
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2c(=O)n(ccc2)C)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C15H21N3O3/c1-10(2)12-15(21)17(4)8-9-18(12)14(20)11-6-5-7-16(3)13(11)19/h5-7,10,12H,8-9H2,1-4H3
• InChIKey: FYFWXTNJDLJTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-(1-methyl-2-oxopyridine-3-carbonyl)piperazin-2-one
• 别名: 3-isopropyl-1-methyl-4-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.766592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12868279
• LogD (pH = 7.4): -0.12868209
• Log P: -0.12868208
• 摩尔折射率: 79.8526 cm^3
• 极化性: 30.078526 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2