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

• ChemBase编号: 556797
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cn1ccc(n1)C
• InChI: InChI=1S/C19H23F2N3O/c1-14-9-11-24(22-14)13-19(25)23-10-3-4-15(12-23)7-8-16-17(20)5-2-6-18(16)21/h2,5-6,9,11,15H,3-4,7-8,10,12-13H2,1H3
• InChIKey: YBZQHUSYYKPVAL-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-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1736674
• LogD (pH = 7.4): 3.174542
• Log P: 3.174553
• 摩尔折射率: 103.5965 cm^3
• 极化性: 34.83828 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: 3.73
• LOG S: -5.0
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5