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

• ChemBase编号: 502596
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C22H24FN3O/c1-16-2-8-20(9-3-16)26-15-18(14-25-12-10-21(27)11-13-25)22(24-26)17-4-6-19(23)7-5-17/h2-9,15,21,27H,10-14H2,1H3
• InChIKey: KXNHITVAVVJYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-ol
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-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): 1.2170744
• LogD (pH = 7.4): 2.9822161
• Log P: 4.0077195
• 摩尔折射率: 106.7085 cm^3
• 极化性: 42.25215 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.19
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4