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

• ChemBase编号: 410026
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccon1
• InChI: InChI=1S/C15H21N3O2S/c19-7-3-14-11-17(10-13-4-8-20-16-13)5-6-18(14)12-15-2-1-9-21-15/h1-2,4,8-9,14,19H,3,5-7,10-12H2
• InChIKey: UQCLFLUHCHSRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0433121
• LogD (pH = 7.4): 0.6966449
• Log P: 1.2747587
• 摩尔折射率: 83.901 cm^3
• 极化性: 32.245888 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -0.44
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6