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

• ChemBase编号: 333630
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN1CCC(CC1)CO)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-17-5-3-4-6-22(17)28-15-20(14-27-11-9-18(16-29)10-12-27)24(26-28)19-7-8-23(30-2)21(25)13-19/h3-8,13,15,18,29H,9-12,14,16H2,1-2H3
• InChIKey: COUWGGOXSRZMIL-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-4-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3722816
• LogD (pH = 7.4): 3.1080804
• Log P: 4.3106494
• 摩尔折射率: 117.9897 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: -4.93
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5