2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 655022
• 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)CC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H30N2O3/c1-3-19-7-8-21(26-19)16-22-10-11-23(18(15-22)9-12-24)14-17-5-4-6-20(13-17)25-2/h4-8,13,18,24H,3,9-12,14-16H2,1-2H3
• InChIKey: CWOISWCLFFYIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-ethyl-2-furyl)methyl]-1-(3-methoxybenzyl)-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): 0.17463662
• LogD (pH = 7.4): 1.9241407
• Log P: 2.5405192
• 摩尔折射率: 104.6191 cm^3
• 极化性: 40.581326 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: -1.43
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6