2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 619117
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(o1)CO
• InChI: InChI=1S/C17H24N2O3S/c20-7-3-15-10-18(11-16-1-2-17(12-21)22-16)5-6-19(15)9-14-4-8-23-13-14/h1-2,4,8,13,15,20-21H,3,5-7,9-12H2
• InChIKey: KKKWQIYYDCTWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.723252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3341792
• LogD (pH = 7.4): 0.3884866
• Log P: 0.9092
• 摩尔折射率: 92.2814 cm^3
• 极化性: 35.578934 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.07
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7