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

• ChemBase编号: 371942
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H23N3O4/c1-13-4-6-16(7-5-13)11-23-8-9-24(12-19(23)26)21(28)18-10-17(15(3)25)14(2)22-20(18)27/h4-7,10H,8-9,11-12H2,1-3H3,(H,22,27)
• InChIKey: GCSNUTKEBRTEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39602104
• LogD (pH = 7.4): 0.3954038
• Log P: 0.396029
• 摩尔折射率: 106.4896 cm^3
• 极化性: 39.65589 Å^3
• 极化表面积: 86.79 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: -0.19
• LOG S: -3.13
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4