2-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 847894
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(O)cccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)18-6-3-5-16(12-18)19-13-26-27-21(19)15-8-10-28(11-9-15)14-17-4-1-2-7-20(17)29/h1-7,12-13,15,29H,8-11,14H2,(H,26,27)
• InChIKey: WXRWIOSJBOGJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-[(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.312637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1947372
• LogD (pH = 7.4): 2.5079985
• Log P: 3.3506606
• 摩尔折射率: 108.119 cm^3
• 极化性: 40.962265 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 4.27
• LOG S: -6.0
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4