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

• ChemBase编号: 686190
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN1CCC(CC1)CO)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c1-16-4-2-3-5-20(16)23-18(13-27-10-8-17(15-29)9-11-27)14-28(26-23)22-7-6-19(24)12-21(22)25/h2-7,12,14,17,29H,8-11,13,15H2,1H3
• InChIKey: WPBPLYMGMDSWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[1-(2,4-difluorophenyl)-3-(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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6253297
• LogD (pH = 7.4): 3.346045
• Log P: 4.6110225
• 摩尔折射率: 111.7429 cm^3
• 极化性: 43.724426 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5