1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 768975
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C19H22F3N3O2/c1-2-24-12-9-23-17(24)14-7-10-25(11-8-14)18(27)16(26)13-3-5-15(6-4-13)19(20,21)22/h3-6,9,12,14,16,26H,2,7-8,10-11H2,1H3
• InChIKey: XEHLAVIEADCLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.418082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5863682
• LogD (pH = 7.4): 2.2380695
• Log P: 2.2688746
• 摩尔折射率: 95.1301 cm^3
• 极化性: 35.42938 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5