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

• ChemBase编号: 421762
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(CN(Cc2cc(cc(c2)OC)OC)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H28N2O3S/c1-24-19-9-17(10-20(11-19)25-2)12-21-5-6-22(18(14-21)3-7-23)13-16-4-8-26-15-16/h4,8-11,15,18,23H,3,5-7,12-14H2,1-2H3
• InChIKey: ZDYQMPNHRQLTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08354464
• LogD (pH = 7.4): 1.6805332
• Log P: 2.3809595
• 摩尔折射率: 106.1235 cm^3
• 极化性: 41.276924 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: -1.4
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6