2-[1-methyl-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 403837
• 分子式: C11H19N3O2
• 平均质量: 225.28746
• 单一同位素质量: 225.14772686
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nocc1
• InChI: InChI=1S/C11H19N3O2/c1-13-4-5-14(9-11(13)2-6-15)8-10-3-7-16-12-10/h3,7,11,15H,2,4-6,8-9H2,1H3
• InChIKey: OATATIMRSQQDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-methyl-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3-isoxazolylmethyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7107244
• LogD (pH = 7.4): -0.96473616
• Log P: -0.36259574
• 摩尔折射率: 62.3985 cm^3
• 极化性: 23.996702 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: 0.85
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4