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

• ChemBase编号: 755067
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: c1(c(C2CN(Cc3c(O)cccc3OC)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C23H24F3N3O2/c1-31-21-9-3-8-20(30)19(21)14-29-10-4-6-16(13-29)22-18(12-27-28-22)15-5-2-7-17(11-15)23(24,25)26/h2-3,5,7-9,11-12,16,30H,4,6,10,13-14H2,1H3,(H,27,28)
• InChIKey: ZRRDMCXBCVKPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.965608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1691992
• LogD (pH = 7.4): 2.594458
• Log P: 3.200099
• 摩尔折射率: 114.4834 cm^3
• 极化性: 43.501534 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: 4.52
• LOG S: -5.9
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4