2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 752472
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H28N2O2S/c1-16-12-17(5-6-20(16)24-2)13-21-8-9-22(18(14-21)7-10-23)15-19-4-3-11-25-19/h3-6,11-12,18,23H,7-10,13-15H2,1-2H3
• InChIKey: UYQGCANKPHEJIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45152658
• LogD (pH = 7.4): 2.2228413
• Log P: 3.1844916
• 摩尔折射率: 104.4856 cm^3
• 极化性: 40.52721 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -1.45
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6