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

• ChemBase编号: 419169
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-16-4-5-20(27-16)15-23-10-9-22(14-18(23)8-11-24)13-17-12-19(25-2)6-7-21(17)26-3/h4-7,12,18,24H,8-11,13-15H2,1-3H3
• InChIKey: BGEPRYUOJFSAPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36910075
• LogD (pH = 7.4): 1.3498814
• Log P: 1.8603255
• 摩尔折射率: 106.5583 cm^3
• 极化性: 41.25704 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -1.31
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6