2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 314634
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C26H35N3O3/c1-4-32-22-7-5-20(6-8-22)16-29-13-12-28(17-21(29)11-14-30)18-26-19(2)24-15-23(31-3)9-10-25(24)27-26/h5-10,15,21,27,30H,4,11-14,16-18H2,1-3H3
• InChIKey: CRQIKGNLEOGTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.890056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84864193
• LogD (pH = 7.4): 2.6234026
• Log P: 3.48951
• 摩尔折射率: 129.7715 cm^3
• 极化性: 51.468586 Å^3
• 极化表面积: 60.96 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: 5
• 质子供体: 2
• Log P: 4.68
• LOG S: -3.21
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 6