5-hydroxy-2-(4-methyl-3-phenylpiperazine-1-carbonyl)-4H-pyran-4-one

• ChemBase编号: 527931
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2cc(=O)c(co2)O)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C17H18N2O4/c1-18-7-8-19(10-13(18)12-5-3-2-4-6-12)17(22)16-9-14(20)15(21)11-23-16/h2-6,9,11,13,21H,7-8,10H2,1H3
• InChIKey: FDXVZSLLLLQPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-methyl-3-phenylpiperazine-1-carbonyl)-4H-pyran-4-one
• IUPAC传统名: 5-hydroxy-2-(4-methyl-3-phenylpiperazine-1-carbonyl)pyran-4-one
• 别名: 5-hydroxy-2-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 9.105364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41849262
• LogD (pH = 7.4): 1.2051911
• Log P: 1.243751
• 摩尔折射率: 87.1567 cm^3
• 极化性: 32.777744 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.87
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2