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

• ChemBase编号: 832721
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-16-7-9-18(10-8-16)26-14-13-25(15-21(26)27)23(29)19-11-12-20(24-22(19)28)17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,28)
• InChIKey: UEYNNCKXIUGDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6606572
• LogD (pH = 7.4): 1.6599156
• Log P: 1.6606668
• 摩尔折射率: 111.9683 cm^3
• 极化性: 41.844254 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: 1.91
• LOG S: -3.66
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3