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

• ChemBase编号: 488098
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(o1)COC
• InChI: InChI=1S/C18H26N2O3S/c1-22-13-18-3-2-17(23-18)12-19-6-7-20(16(11-19)4-8-21)10-15-5-9-24-14-15/h2-3,5,9,14,16,21H,4,6-8,10-13H2,1H3
• InChIKey: YVPJQJQSUAEMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69090194
• LogD (pH = 7.4): 1.0317252
• Log P: 1.5523266
• 摩尔折射率: 97.0326 cm^3
• 极化性: 37.487484 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.33
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7