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

• ChemBase编号: 767637
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)18-8-3-6-15(11-18)19-12-26-27-21(19)17-7-4-10-28(14-17)13-16-5-1-2-9-20(16)29/h1-3,5-6,8-9,11-12,17,29H,4,7,10,13-14H2,(H,26,27)
• InChIKey: UNKJTRLNJAZYBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.323286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1977334
• LogD (pH = 7.4): 2.4000719
• Log P: 3.2589045
• 摩尔折射率: 108.0202 cm^3
• 极化性: 40.962067 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: 4.42
• LOG S: -5.99
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4