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

• ChemBase编号: 574357
• 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)CN1CC(O)(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)(C)O)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-23(28)11-6-12-26(16-23)14-17-15-27(18-7-4-3-5-8-18)25-22(17)20-10-9-19(29-2)13-21(20)24/h3-5,7-10,13,15,28H,6,11-12,14,16H2,1-2H3
• InChIKey: JGPWTTHNOSTZLD-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}-3-methylpiperidin-3-ol
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-3-methylpiperidin-3-ol
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-methyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.686573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3099476
• LogD (pH = 7.4): 3.077967
• Log P: 4.0746064
• 摩尔折射率: 112.5479 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.56
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5