2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 536843
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cn1nc(cc1C)C(F)F)Cc1ccccc1
• InChI: InChI=1S/C20H25F2N3O2/c1-14-11-17(20(21)22)23-25(14)13-19(27)24-9-7-16(8-10-24)18(26)12-15-5-3-2-4-6-15/h2-6,11,16,18,20,26H,7-10,12-13H2,1H3
• InChIKey: XLVXHWACFNRYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.116653
• LogD (pH = 7.4): 2.1166656
• Log P: 2.1166658
• 摩尔折射率: 110.1217 cm^3
• 极化性: 37.384018 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6