2-[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 554917
• 分子式: C17H20F3N3OS
• 平均质量: 371.4204096
• 单一同位素质量: 371.12791794
• SMILES: c1(N2CC(N(Cc3sccc3)CC2)CCO)c(C(F)(F)F)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3OS/c18-17(19,20)15-4-1-6-21-16(15)23-8-7-22(13(11-23)5-9-24)12-14-3-2-10-25-14/h1-4,6,10,13,24H,5,7-9,11-12H2
• InChIKey: OJAFMRWSHTVWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0535452
• LogD (pH = 7.4): 2.7789507
• Log P: 3.2500222
• 摩尔折射率: 92.9974 cm^3
• 极化性: 34.23416 Å^3
• 极化表面积: 39.6 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: 3.18
• LOG S: -3.62
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6