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

• ChemBase编号: 399988
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(O)cccc2OC)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C23H24F3N3O2/c1-31-21-7-3-6-20(30)19(21)14-29-10-8-15(9-11-29)22-18(13-27-28-22)16-4-2-5-17(12-16)23(24,25)26/h2-7,12-13,15,30H,8-11,14H2,1H3,(H,27,28)
• InChIKey: ZYUMWXLXVAGFRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.252405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1625825
• LogD (pH = 7.4): 2.676819
• Log P: 3.4337716
• 摩尔折射率: 114.5822 cm^3
• 极化性: 43.501728 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.91
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4