{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 503676
• 分子式: C21H28F3N3O
• 平均质量: 395.4617296
• 单一同位素质量: 395.21844719
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1[nH]c(nc1C)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O/c1-3-19-25-15(2)18(26-19)13-27-10-8-20(14-28,9-11-27)12-16-6-4-5-7-17(16)21(22,23)24/h4-7,28H,3,8-14H2,1-2H3,(H,25,26)
• InChIKey: JOSHXSCOZYPRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.372265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.254004
• LogD (pH = 7.4): 2.446326
• Log P: 3.2840266
• 摩尔折射率: 104.7022 cm^3
• 极化性: 39.16787 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.0
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5