4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 786805
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-10-17(19(25)21-14(13)2)20(26)23-9-8-22(18(24)12-23)11-15-4-6-16(27-3)7-5-15/h4-7,10H,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: OAJIDWNQELLOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20361684
• LogD (pH = 7.4): 0.20352213
• Log P: 0.20361823
• 摩尔折射率: 102.6433 cm^3
• 极化性: 38.49295 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4