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

• ChemBase编号: 356190
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-3-4-9-22(17)28-15-19(14-27-12-6-5-8-20(27)16-29)24(26-28)18-10-11-23(30-2)21(25)13-18/h3-4,7,9-11,13,15,20,29H,5-6,8,12,14,16H2,1-2H3
• InChIKey: SSKLFHMKTZYMSR-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-2-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7702059
• LogD (pH = 7.4): 3.4922824
• Log P: 4.75202
• 摩尔折射率: 117.5519 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: 4.92
• LOG S: -4.74
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5