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

• ChemBase编号: 680565
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(o1)COC
• InChI: InChI=1S/C22H32N2O5/c1-26-16-20-5-4-19(29-20)15-23-7-8-24(18(14-23)6-9-25)13-17-10-21(27-2)12-22(11-17)28-3/h4-5,10-12,18,25H,6-9,13-16H2,1-3H3
• InChIKey: WGPRBJGDMCRWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62367105
• LogD (pH = 7.4): 1.0484687
• Log P: 1.456542
• 摩尔折射率: 112.8532 cm^3
• 极化性: 43.869335 Å^3
• 极化表面积: 67.54 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: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -0.73
• 极化表面积: 67.54 Å^2
• 可自由旋转的化学键: 7