4-(2-hydroxypyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 631930
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)CN(C(=O)c2c(nccc2)O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H17N3O4/c1-24-14-7-3-2-6-13(14)20-10-9-19(11-15(20)21)17(23)12-5-4-8-18-16(12)22/h2-8H,9-11H2,1H3,(H,18,22)
• InChIKey: MRSGCCRFPDYLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxypyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-hydroxy-3-pyridinyl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.009345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4415814
• LogD (pH = 7.4): 1.4405614
• Log P: 1.4416131
• 摩尔折射率: 87.0393 cm^3
• 极化性: 32.870804 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.56
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3