1-(2-methoxyphenyl)-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 818418
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-11-14(2)21(3)19(25)18(13)20(26)22-9-10-23(17(24)12-22)15-7-5-6-8-16(15)27-4/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: HBMRHMCFARSKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.245313
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36077935
• LogD (pH = 7.4): 0.36077955
• Log P: 0.3607796
• 摩尔折射率: 102.705 cm^3
• 极化性: 38.485092 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3