2-(2-ethyl-1H-imidazol-1-yl)-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 494283
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H26N4O2/c1-3-20-23-10-13-26(20)15-21(27)25-11-8-22(28,9-12-25)18-6-7-19-17(14-18)5-4-16(2)24-19/h4-7,10,13-14,28H,3,8-9,11-12,15H2,1-2H3
• InChIKey: JUKBQYHKUMAWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1516304
• LogD (pH = 7.4): 1.0983956
• Log P: 1.2757715
• 摩尔折射率: 107.4166 cm^3
• 极化性: 42.703995 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4