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

• ChemBase编号: 408659
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN1CC(CO)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-2-3-7-20(16)23-18(13-27-10-4-6-17(12-27)15-29)14-28(26-23)22-9-8-19(24)11-21(22)25/h2-3,5,7-9,11,14,17,29H,4,6,10,12-13,15H2,1H3
• InChIKey: YCCDWLJKIXEGQG-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-3-yl)methanol
• IUPAC传统名: (1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[1-(2,4-difluorophenyl)-3-(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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.577616
• LogD (pH = 7.4): 3.2596123
• Log P: 4.6525793
• 摩尔折射率: 111.6441 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.29
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5