2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 404737
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H28N2O2S/c1-2-13-25-21-8-4-3-6-18(21)15-22-10-11-23(19(16-22)9-12-24)17-20-7-5-14-26-20/h2-8,14,19,24H,1,9-13,15-17H2
• InChIKey: XSYJURNRLYTCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-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): 0.7999408
• LogD (pH = 7.4): 2.573928
• Log P: 3.40232
• 摩尔折射率: 108.6071 cm^3
• 极化性: 42.207165 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -2.05
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9