4-(2-hydroxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 531014
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)c2c(nccc2)O)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccnc1O
• InChI: InChI=1S/C18H19N3O3/c1-12-5-7-14(8-6-12)21-10-13(2)20(11-16(21)22)18(24)15-4-3-9-19-17(15)23/h3-9,13H,10-11H2,1-2H3,(H,19,23)
• InChIKey: GYBDZBONTOEMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-hydroxy-3-pyridinyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.006599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.529249
• LogD (pH = 7.4): 2.5282223
• Log P: 2.5292807
• 摩尔折射率: 90.0361 cm^3
• 极化性: 33.924164 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2