3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 733101
• 分子式: C16H18F2N2S
• 平均质量: 308.3893264
• 单一同位素质量: 308.11587603
• SMILES: c1(N2CC(CCc3c(F)cccc3F)CCC2)nccs1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)c1nccs1)F
• InChI: InChI=1S/C16H18F2N2S/c17-14-4-1-5-15(18)13(14)7-6-12-3-2-9-20(11-12)16-19-8-10-21-16/h1,4-5,8,10,12H,2-3,6-7,9,11H2
• InChIKey: WNSQKRSGSFYMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9462237
• LogD (pH = 7.4): 4.9479938
• Log P: 4.9480166
• 摩尔折射率: 81.5117 cm^3
• 极化性: 30.291971 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.8
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4