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

• ChemBase编号: 649638
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN1CC(O)(CCC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC(C1)(C)O)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-4-5-8-21(17)28-15-19(14-27-12-6-11-24(2,29)16-27)23(26-28)18-9-10-22(30-3)20(25)13-18/h4-5,7-10,13,15,29H,6,11-12,14,16H2,1-3H3
• InChIKey: FEBKZKWBCTXAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-3-ol
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-methylpiperidin-3-ol
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.686579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5657476
• LogD (pH = 7.4): 3.2723947
• Log P: 4.588028
• 摩尔折射率: 117.5891 cm^3
• 极化性: 46.59871 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: 3.95
• LOG S: -4.55
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5