2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 358666
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H31N3O3/c1-29-21-11-18(12-22(13-21)30-2)15-27-9-8-26(17-20(27)7-10-28)16-19-14-25-24-6-4-3-5-23(19)24/h3-6,11-14,20,25,28H,7-10,15-17H2,1-2H3
• InChIKey: SGULMEIZOAKGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21269482
• LogD (pH = 7.4): 1.5308576
• Log P: 2.6992795
• 摩尔折射率: 120.1042 cm^3
• 极化性: 47.857788 Å^3
• 极化表面积: 60.96 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: 2
• Log P: 3.77
• LOG S: -2.28
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 6