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

• ChemBase编号: 364127
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2oc(cc2)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(o1)COC
• InChI: InChI=1S/C23H34N2O4/c1-17-18(2)23(28-4)8-5-19(17)13-25-11-10-24(14-20(25)9-12-26)15-21-6-7-22(29-21)16-27-3/h5-8,20,26H,9-16H2,1-4H3
• InChIKey: AAJOZCVHRJJQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15527526
• LogD (pH = 7.4): 1.921767
• Log P: 2.641056
• 摩尔折射率: 116.4724 cm^3
• 极化性: 44.87404 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -1.45
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7