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

• ChemBase编号: 529454
• 分子式: C25H30F2N4O
• 平均质量: 440.5287064
• 单一同位素质量: 440.23876804
• SMILES: n1(nc(c(c1)CNCC1CCN(CC1)CCO)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN1CCC(CC1)CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C25H30F2N4O/c1-18-4-2-3-5-22(18)25-20(16-28-15-19-8-10-30(11-9-19)12-13-32)17-31(29-25)24-7-6-21(26)14-23(24)27/h2-7,14,17,19,28,32H,8-13,15-16H2,1H3
• InChIKey: UFRZYCDKFFLRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-{4-[({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.240512
• LogD (pH = 7.4): 0.024833675
• Log P: 4.2466187
• 摩尔折射率: 124.4673 cm^3
• 极化性: 48.935997 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -4.8
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8