2-(2,4-difluorophenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 745682
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H21F2N3O2/c19-14-5-6-17(16(20)12-14)25-13-18(24)23-10-2-1-4-15(23)7-11-22-9-3-8-21-22/h3,5-6,8-9,12,15H,1-2,4,7,10-11,13H2
• InChIKey: RFWYPFHQGFJPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.55015
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.418909
• LogD (pH = 7.4): 2.4190433
• Log P: 2.4190452
• 摩尔折射率: 100.3242 cm^3
• 极化性: 33.87768 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6