2-[2-(6-fluoroquinolin-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 449784
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1(c(c2nc3c(cc(cc3)F)cc2)ncc1)CC(=O)N1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)c1nccn1CC(=O)N1CCNCC1
• InChI: InChI=1S/C18H18FN5O/c19-14-2-4-15-13(11-14)1-3-16(22-15)18-21-7-10-24(18)12-17(25)23-8-5-20-6-9-23/h1-4,7,10-11,20H,5-6,8-9,12H2
• InChIKey: XKZZEZDLLBJUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-fluoroquinolin-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(6-fluoroquinolin-2-yl)imidazol-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 6-fluoro-2-[1-(2-oxo-2-piperazin-1-ylethyl)-1H-imidazol-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90473133
• LogD (pH = 7.4): 0.81109023
• Log P: 1.3718935
• 摩尔折射率: 101.2324 cm^3
• 极化性: 36.731644 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3