4-[(2-hydroxy-5-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 325366
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(C(=O)NCC1)CCO)Cc1c(ccc(c1)C)O
• Canonical SMILES: Cc1cc(CN2CCNC(=O)C2CCO)c(cc1)O
• InChI: InChI=1S/C14H20N2O3/c1-10-2-3-13(18)11(8-10)9-16-6-5-15-14(19)12(16)4-7-17/h2-3,8,12,17-18H,4-7,9H2,1H3,(H,15,19)
• InChIKey: NJHKNEXSAKKGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxy-5-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[(2-hydroxy-5-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-(2-hydroxy-5-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.085941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0871531
• LogD (pH = 7.4): 0.26927692
• Log P: 0.42950448
• 摩尔折射率: 73.3603 cm^3
• 极化性: 28.218834 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -0.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4