1-{1-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 717803
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(nnn(c1)CC1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C18H23F3N4O/c1-13(26)17-12-25(23-22-17)10-14-6-8-24(9-7-14)11-15-4-2-3-5-16(15)18(19,20)21/h2-5,12-14,26H,6-11H2,1H3
• InChIKey: JLPHYLLYDSEKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4910772
• LogD (pH = 7.4): 2.25882
• Log P: 2.9928448
• 摩尔折射率: 104.9614 cm^3
• 极化性: 34.823162 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.09
• LOG S: -2.66
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5