1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 507106
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(O)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-9-10-20(21(23)12-19)22-16(13-25-11-5-8-18(27)15-25)14-26(24-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,18,27H,5,8,11,13,15H2,1H3
• InChIKey: RLIDNTUDCDZMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3001968
• LogD (pH = 7.4): 3.0671883
• Log P: 3.79403
• 摩尔折射率: 107.9097 cm^3
• 极化性: 42.99487 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4