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

• ChemBase编号: 491971
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H19FN4O2/c1-23-10-7-21-18(23)12-5-8-24(9-6-12)19(26)14-11-22-16-13(17(14)25)3-2-4-15(16)20/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,22,25)
• InChIKey: DZZHAFFKNONDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1453314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1114404
• LogD (pH = 7.4): 1.3343912
• Log P: 1.4929122
• 摩尔折射率: 97.0134 cm^3
• 极化性: 35.476177 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2