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

• ChemBase编号: 528256
• 分子式: C27H28F3N3O
• 平均质量: 467.5259296
• 单一同位素质量: 467.21844719
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)(O)C
• InChI: InChI=1S/C27H28F3N3O/c1-26(2,34)13-10-19-6-8-20(9-7-19)18-33-14-11-21(12-15-33)25-24(17-31-32-25)22-4-3-5-23(16-22)27(28,29)30/h3-9,16-17,21,34H,11-12,14-15,18H2,1-2H3,(H,31,32)
• InChIKey: ZIMHFKRCUZTXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.636365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.073829
• LogD (pH = 7.4): 3.6799815
• Log P: 5.2607827
• 摩尔折射率: 127.6429 cm^3
• 极化性: 49.058064 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -8.31
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6