1-phenyl-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 515295
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-13(2)17(18(24)20-14(12)3)19(25)21-9-10-22(16(23)11-21)15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H,20,24)
• InChIKey: XVYARAYTXOVQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-phenyl-4-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-phenyl-4-[(4,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.28453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5381352
• LogD (pH = 7.4): 0.5380859
• Log P: 0.53813607
• 摩尔折射率: 95.6271 cm^3
• 极化性: 35.951046 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2