1-[(3,4-dimethylphenyl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 861471
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13-3-4-15(9-14(13)2)11-21-7-8-22(12-18(21)24)19(25)16-5-6-17(23)20-10-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: SQYYGLJLFHCTNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79050547
• LogD (pH = 7.4): 0.790259
• Log P: 0.79050905
• 摩尔折射率: 96.0863 cm^3
• 极化性: 35.80855 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.13
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3