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

• ChemBase编号: 445190
• 分子式: C20H26F3N3O
• 平均质量: 381.4351496
• 单一同位素质量: 381.20279713
• SMILES: c1(n(ccn1)CC)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O/c1-2-26-12-9-24-18(26)14-25-10-7-19(15-27,8-11-25)13-16-5-3-4-6-17(16)20(21,22)23/h3-6,9,12,27H,2,7-8,10-11,13-15H2,1H3
• InChIKey: LSGBMCQNNUKQIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3624325
• LogD (pH = 7.4): 2.8091598
• Log P: 3.0627053
• 摩尔折射率: 100.1379 cm^3
• 极化性: 37.41015 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.59
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5