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

• ChemBase编号: 792584
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H33N3O2/c1-3-30-23-10-8-20(9-11-23)16-28-14-13-27(19-22(28)12-15-29)18-21-17-26(2)25-7-5-4-6-24(21)25/h4-11,17,22,29H,3,12-16,18-19H2,1-2H3
• InChIKey: IDHJARVLFPJUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-methyl-1H-indol-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-methylindol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(1-methyl-1H-indol-3-yl)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): 0.42377684
• LogD (pH = 7.4): 2.1357164
• Log P: 3.437435
• 摩尔折射率: 123.2863 cm^3
• 极化性: 48.977196 Å^3
• 极化表面积: 40.87 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: 4.68
• LOG S: -3.39
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 6