2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 478616
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-17-20-9-11-22(17)13-18(24)23-10-3-4-16(12-23)21-15-7-5-14(19)6-8-15/h5-9,11,16,21H,2-4,10,12-13H2,1H3
• InChIKey: PFMWFQUJXRHIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8601555
• LogD (pH = 7.4): 1.7271334
• Log P: 1.9032108
• 摩尔折射率: 92.3877 cm^3
• 极化性: 34.52484 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5