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

• ChemBase编号: 342045
• 分子式: C19H23F3N2OS
• 平均质量: 384.4589296
• 单一同位素质量: 384.14831903
• SMILES: N1(C(CN(Cc2cc(C(F)(F)F)ccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2OS/c20-19(21,22)16-4-1-3-15(11-16)12-23-7-8-24(17(13-23)6-9-25)14-18-5-2-10-26-18/h1-5,10-11,17,25H,6-9,12-14H2
• InChIKey: XHSFORFUJLZROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(thiophen-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(thiophen-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2-thienylmethyl)-4-[3-(trifluoromethyl)benzyl]-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): 1.0961103
• LogD (pH = 7.4): 2.8700764
• Log P: 3.70659
• 摩尔折射率: 98.9549 cm^3
• 极化性: 37.25308 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6