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

• ChemBase编号: 670932
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H30N2O4/c1-2-26-19-5-3-17(4-6-19)13-23-11-10-22(14-18(23)9-12-24)15-20-7-8-21(16-25)27-20/h3-8,18,24-25H,2,9-16H2,1H3
• InChIKey: MGTXXKGGNXJZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9375363
• LogD (pH = 7.4): 0.7906715
• Log P: 1.3278948
• 摩尔折射率: 106.3874 cm^3
• 极化性: 41.272373 Å^3
• 极化表面积: 69.31 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -1.01
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7