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

• ChemBase编号: 424993
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-2-29-24-10-6-4-8-20(24)16-27-13-12-26(18-22(27)11-14-28)17-21-15-19-7-3-5-9-23(19)25-21/h3-10,15,22,25,28H,2,11-14,16-18H2,1H3
• InChIKey: DZGRLYLKYCPFRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7195012
• LogD (pH = 7.4): 2.4769857
• Log P: 3.13376
• 摩尔折射率: 118.2671 cm^3
• 极化性: 47.215103 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: 4.21
• LOG S: -1.8
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6