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

• ChemBase编号: 566545
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)O)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-31-21-8-7-15(10-20(21)30)13-29-9-3-5-17(14-29)22-19(12-27-28-22)16-4-2-6-18(11-16)23(24,25)26/h2,4,6-8,10-12,17,30H,3,5,9,13-14H2,1H3,(H,27,28)
• InChIKey: GOSLXGGIPJMYSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.931046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4542655
• LogD (pH = 7.4): 3.1714857
• Log P: 4.1909685
• 摩尔折射率: 114.4834 cm^3
• 极化性: 43.50253 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: 4.32
• LOG S: -5.86
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4