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

• ChemBase编号: 701167
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(o1)CC
• InChI: InChI=1S/C22H32N2O3/c1-3-20-9-10-22(27-20)17-23-12-13-24(19(16-23)11-14-25)15-18-5-7-21(8-6-18)26-4-2/h5-10,19,25H,3-4,11-17H2,1-2H3
• InChIKey: XDDREUHKLWCYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(5-ethyl-2-furyl)methyl]-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): 0.51072174
• LogD (pH = 7.4): 2.2638168
• Log P: 2.8973272
• 摩尔折射率: 109.3677 cm^3
• 极化性: 42.42406 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -2.04
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6