1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 391229
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(C(C)C)O)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)O)C
• InChI: InChI=1S/C19H24FN3O2/c1-12(2)18(24)19(25)23-8-6-13(7-9-23)17-16(11-21-22-17)14-4-3-5-15(20)10-14/h3-5,10-13,18,24H,6-9H2,1-2H3,(H,21,22)
• InChIKey: MRCVBZBBHAWAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxy-3-methylbutan-1-one
• 别名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methyl-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.908972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2633574
• LogD (pH = 7.4): 2.2634208
• Log P: 2.2634232
• 摩尔折射率: 95.2311 cm^3
• 极化性: 37.250267 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4