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

• ChemBase编号: 817412
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N2O3S/c1-24-18-5-6-20(25-2)16(12-18)13-21-8-9-22(17(14-21)7-10-23)15-19-4-3-11-26-19/h3-6,11-12,17,23H,7-10,13-15H2,1-2H3
• InChIKey: YESGYCDXEGRRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.033934776
• LogD (pH = 7.4): 1.7374872
• Log P: 2.513399
• 摩尔折射率: 105.9076 cm^3
• 极化性: 41.27883 Å^3
• 极化表面积: 45.17 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: 3.43
• LOG S: -1.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6