1-methyl-4-({2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

• ChemBase编号: 717536
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1(c(ncc1)c1ccc(C(F)(F)F)cc1)CC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-9-6-16(24,7-10-22)12-23-11-8-21-15(23)13-2-4-14(5-3-13)17(18,19)20/h2-5,8,11,24H,6-7,9-10,12H2,1H3
• InChIKey: UCUANNZSUVJGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({2-[4-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.249837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.364624
• LogD (pH = 7.4): 0.8492555
• Log P: 2.2415435
• 摩尔折射率: 96.6178 cm^3
• 极化性: 32.6379 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.39
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4