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

• ChemBase编号: 729714
• 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(OC)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-7-4-5-9-22(17)28-15-19(14-27-12-6-8-20(16-27)29-2)24(26-28)18-10-11-23(30-3)21(25)13-18/h4-5,7,9-11,13,15,20H,6,8,12,14,16H2,1-3H3
• InChIKey: RSZSQGOPWZJOFT-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-methoxypiperidine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0802639
• LogD (pH = 7.4): 3.832557
• Log P: 4.9505777
• 摩尔折射率: 117.7021 cm^3
• 极化性: 46.672714 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 4.92
• LOG S: -4.6
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4