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

• ChemBase编号: 839835
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(o1)COC
• InChI: InChI=1S/C22H32N2O4/c1-3-27-20-6-4-18(5-7-20)14-24-12-11-23(15-19(24)10-13-25)16-21-8-9-22(28-21)17-26-2/h4-9,19,25H,3,10-17H2,1-2H3
• InChIKey: OIWPKDZXTTZZSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2942303
• LogD (pH = 7.4): 1.433934
• Log P: 1.9710213
• 摩尔折射率: 111.1386 cm^3
• 极化性: 43.185673 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -1.26
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7