4-(2-hydroxypyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 626161
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2c(nccc2)O)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C15H21N3O3/c1-10(2)9-17-7-8-18(11(3)14(17)20)15(21)12-5-4-6-16-13(12)19/h4-6,10-11H,7-9H2,1-3H3,(H,16,19)
• InChIKey: QKHVEHKLQMRJFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0066595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7543616
• LogD (pH = 7.4): 1.7533351
• Log P: 1.7543933
• 摩尔折射率: 79.0366 cm^3
• 极化性: 29.96682 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.19
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3