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

• ChemBase编号: 320844
• 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)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H17FN4O2/c19-14-5-1-4-12-15(14)22-9-13(16(12)24)18(25)23-8-2-3-11(10-23)17-20-6-7-21-17/h1,4-7,9,11H,2-3,8,10H2,(H,20,21)(H,22,24)
• InChIKey: PXUKHPAOUMWPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.164499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9834529
• LogD (pH = 7.4): 1.2547295
• Log P: 1.4018013
• 摩尔折射率: 91.9627 cm^3
• 极化性: 33.722702 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: 1.72
• LOG S: -3.15
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2