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

• ChemBase编号: 394283
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(o1)C
• InChI: InChI=1S/C21H30N2O3/c1-3-25-20-8-5-18(6-9-20)14-23-12-11-22(15-19(23)10-13-24)16-21-7-4-17(2)26-21/h4-9,19,24H,3,10-16H2,1-2H3
• InChIKey: VYWJPZVQRBDJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(5-methyl-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): -0.0447576
• LogD (pH = 7.4): 1.7134974
• Log P: 2.3748047
• 摩尔折射率: 104.8437 cm^3
• 极化性: 40.58176 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.64
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6