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

• ChemBase编号: 785446
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: c1(c(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-2-32-21-10-4-7-18(23(21)31)15-30-11-5-8-17(14-30)22-20(13-28-29-22)16-6-3-9-19(12-16)24(25,26)27/h3-4,6-7,9-10,12-13,17,31H,2,5,8,11,14-15H2,1H3,(H,28,29)
• InChIKey: QURBKXHDSIQEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.447802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4224446
• LogD (pH = 7.4): 2.7143142
• Log P: 3.6655433
• 摩尔折射率: 119.232 cm^3
• 极化性: 45.33617 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: 4.8
• LOG S: -6.5
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4