(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 461112
• 分子式: C25H28F3N3O
• 平均质量: 443.5045296
• 单一同位素质量: 443.21844719
• SMILES: n1(ncc(c1)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccc(cc1)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O/c1-19-5-7-23(8-6-19)31-17-21(15-29-31)16-30-11-9-24(18-32,10-12-30)14-20-3-2-4-22(13-20)25(26,27)28/h2-8,13,15,17,32H,9-12,14,16,18H2,1H3
• InChIKey: COAAYBIQAIPPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4190857
• LogD (pH = 7.4): 4.1914177
• Log P: 5.126765
• 摩尔折射率: 121.6137 cm^3
• 极化性: 45.74814 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.07
• LOG S: -6.05
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6