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

• ChemBase编号: 788149
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: N1(C(CN(Cc2c(ccs2)C)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1sccc1C
• InChI: InChI=1S/C17H24N2OS2/c1-14-5-10-22-17(14)13-18-6-7-19(15(11-18)4-8-20)12-16-3-2-9-21-16/h2-3,5,9-10,15,20H,4,6-8,11-13H2,1H3
• InChIKey: HWLXFLLOJFWAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49952227
• LogD (pH = 7.4): 2.269246
• Log P: 3.2550442
• 摩尔折射率: 94.9123 cm^3
• 极化性: 36.65441 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -1.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6