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

• ChemBase编号: 583805
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H31N3O2/c1-2-29-22-9-7-19(8-10-22)16-27-13-12-26(18-21(27)11-14-28)17-20-15-25-24-6-4-3-5-23(20)24/h3-10,15,21,25,28H,2,11-14,16-18H2,1H3
• InChIKey: CICJKJQQBFPQIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21851736
• LogD (pH = 7.4): 1.9374352
• Log P: 3.2137587
• 摩尔折射率: 118.3896 cm^3
• 极化性: 47.214672 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: -2.78
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6