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

• ChemBase编号: 578388
• 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)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC(CC1)O)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-7-8-20(21(23)13-19)22-16(14-25-11-9-18(27)10-12-25)15-26(24-22)17-5-3-2-4-6-17/h2-8,13,15,18,27H,9-12,14H2,1H3
• InChIKey: MFLRDTVJXAHYHG-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-4-ol
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9128393
• LogD (pH = 7.4): 2.6714106
• Log P: 3.336627
• 摩尔折射率: 108.1305 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: 3.17
• LOG S: -4.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4