7-fluoro-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 831412
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C21H21FN4O/c1-14-4-3-7-23-20(14)25-8-10-26(11-9-25)21(27)18-12-15(2)24-19-13-16(22)5-6-17(18)19/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: YLKGPHRNEFZBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1711237
• LogD (pH = 7.4): 3.2163298
• Log P: 3.3314114
• 摩尔折射率: 103.4054 cm^3
• 极化性: 39.42764 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.91
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2