1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 615820
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: C(=O)(N1CC(CCc2c(cc(cc2)F)F)CCC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C18H21F2N3O/c19-16-7-6-15(17(20)11-16)5-4-14-3-1-9-22(12-14)18(24)13-23-10-2-8-21-23/h2,6-8,10-11,14H,1,3-5,9,12-13H2
• InChIKey: WTTUMVTUSXGOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-[2-(2,4-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: 33.08332 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: -4.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5