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

• ChemBase编号: 322423
• 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(CO)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-6-3-4-8-22(17)28-15-20(14-27-11-5-7-18(13-27)16-29)24(26-28)19-9-10-23(30-2)21(25)12-19/h3-4,6,8-10,12,15,18,29H,5,7,11,13-14,16H2,1-2H3
• InChIKey: UBMVCJHPPFJHIB-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}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 1.3173314
• LogD (pH = 7.4): 3.0185895
• Log P: 4.3522058
• 摩尔折射率: 117.8909 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.89
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5