1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 636645
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cn1cccn1
• InChI: InChI=1S/C18H21F2N3O/c19-16-5-1-6-17(20)15(16)8-7-14-4-2-10-22(12-14)18(24)13-23-11-3-9-21-23/h1,3,5-6,9,11,14H,2,4,7-8,10,12-13H2
• InChIKey: CBAOINAVXWFWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0430706
• LogD (pH = 7.4): 3.0431814
• Log P: 3.0431828
• 摩尔折射率: 99.005 cm^3
• 极化性: 33.08505 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5