6-fluoro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 725491
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H17FN4O2/c19-12-3-4-15-13(8-12)14(9-16(24)22-15)18(25)23-7-1-2-11(10-23)17-20-5-6-21-17/h3-6,8-9,11H,1-2,7,10H2,(H,20,21)(H,22,24)
• InChIKey: OCECMLVDQBPIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.787996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54552543
• LogD (pH = 7.4): 1.2588189
• Log P: 1.3015454
• 摩尔折射率: 92.1481 cm^3
• 极化性: 33.792675 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2