1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol

• ChemBase编号: 569674
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1(nc(c(c1)CN1CCC(CC1)O)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-15-4-2-3-5-19(15)22-16(13-26-10-8-18(28)9-11-26)14-27(25-22)21-7-6-17(23)12-20(21)24/h2-7,12,14,18,28H,8-11,13H2,1H3
• InChIKey: JDUZORLFBHPWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3795463
• LogD (pH = 7.4): 3.146936
• Log P: 4.1504216
• 摩尔折射率: 106.9249 cm^3
• 极化性: 41.882256 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.67
• LOG S: -4.12
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4