1-(4-methylphenyl)-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 523818
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)17-9-8-16(19(25)21-17)20(26)22-10-11-23(18(24)12-22)15-6-4-14(3)5-7-15/h4-9,13H,10-12H2,1-3H3,(H,21,25)
• InChIKey: QYMMNCIUYGJZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4523276
• LogD (pH = 7.4): 1.4521345
• Log P: 1.4523301
• 摩尔折射率: 101.0999 cm^3
• 极化性: 37.712833 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: 1.18
• LOG S: -2.79
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3