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

• ChemBase编号: 542798
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H30N2O5/c1-26-20-9-16(10-21(11-20)27-2)12-23-7-6-22(13-17(23)5-8-24)14-18-3-4-19(15-25)28-18/h3-4,9-11,17,24-25H,5-8,12-15H2,1-2H3
• InChIKey: MTJJZHJSIIDNOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.723252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2670327
• LogD (pH = 7.4): 0.405192
• Log P: 0.8134155
• 摩尔折射率: 108.102 cm^3
• 极化性: 41.959225 Å^3
• 极化表面积: 78.54 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.92
• LOG S: -0.55
• 极化表面积: 78.54 Å^2
• 可自由旋转的化学键: 7