2-{1-[(4-ethoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 745403
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1CCO)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-3-30-22-10-8-20(9-11-22)16-28-14-13-27(17-21(28)12-15-29)18-25-19(2)23-6-4-5-7-24(23)26-25/h4-11,21,26,29H,3,12-18H2,1-2H3
• InChIKey: FYLLKYZNUBYPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(3-methyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9540446
• LogD (pH = 7.4): 2.7277741
• Log P: 3.6471813
• 摩尔折射率: 123.3083 cm^3
• 极化性: 48.980843 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -3.31
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6