2-ethoxy-6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 514260
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-2-32-21-8-4-6-18(23(21)31)15-30-11-9-16(10-12-30)22-20(14-28-29-22)17-5-3-7-19(13-17)24(25,26)27/h3-8,13-14,16,31H,2,9-12,15H2,1H3,(H,28,29)
• InChIKey: QHOIVKPLFMGAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-ethoxy-6-[(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-ethoxy-6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.417472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4565006
• LogD (pH = 7.4): 2.9030333
• Log P: 3.8256876
• 摩尔折射率: 119.3308 cm^3
• 极化性: 45.33637 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.54
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4