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

• ChemBase编号: 477086
• 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)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H28N2O3S/c1-24-18-10-16(11-19(12-18)25-2)13-21-6-7-22(17(14-21)5-8-23)15-20-4-3-9-26-20/h3-4,9-12,17,23H,5-8,13-15H2,1-2H3
• InChIKey: WMRCBGJMSHWMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-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): -0.11007743
• LogD (pH = 7.4): 1.6641978
• Log P: 2.513399
• 摩尔折射率: 105.9076 cm^3
• 极化性: 41.27956 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: -0.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6