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

• ChemBase编号: 786312
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26FN3O2/c1-29-22-9-7-21(8-10-22)27-15-19(14-26-11-3-4-17(13-26)16-28)23(25-27)18-5-2-6-20(24)12-18/h2,5-10,12,15,17,28H,3-4,11,13-14,16H2,1H3
• InChIKey: CLZDZEVYRZQPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7712068
• LogD (pH = 7.4): 2.457007
• Log P: 3.8387845
• 摩尔折射率: 112.8497 cm^3
• 极化性: 44.83271 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: 3.28
• LOG S: -3.88
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6