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

• ChemBase编号: 507253
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: c1(c(C2CN(Cc3cc(OCCO)ccc3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)20-7-2-5-18(13-20)22-14-28-29-23(22)19-6-3-9-30(16-19)15-17-4-1-8-21(12-17)32-11-10-31/h1-2,4-5,7-8,12-14,19,31H,3,6,9-11,15-16H2,(H,28,29)
• InChIKey: WPQLGTSFOAQLHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76508224
• LogD (pH = 7.4): 2.2594314
• Log P: 4.0509205
• 摩尔折射率: 118.7948 cm^3
• 极化性: 45.34962 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.04
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7