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

• ChemBase编号: 366216
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-29-20-7-8-21(22(24)13-20)23-18(14-26-11-9-17(16-28)10-12-26)15-27(25-23)19-5-3-2-4-6-19/h2-8,13,15,17,28H,9-12,14,16H2,1H3
• InChIKey: ZDHHGIHWIDCGCV-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-yl)methanol
• IUPAC传统名: (1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1136266
• LogD (pH = 7.4): 2.8869965
• Log P: 3.7972279
• 摩尔折射率: 112.9485 cm^3
• 极化性: 44.83909 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6