7-fluoro-2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 380204
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C20H21FN4O/c1-13-10-17(16-6-5-15(21)11-18(16)23-13)20(26)25-8-3-4-14(12-25)19-22-7-9-24(19)2/h5-7,9-11,14H,3-4,8,12H2,1-2H3
• InChIKey: PSNWZWGFAKECFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6733158
• LogD (pH = 7.4): 2.3260465
• Log P: 2.3568454
• 摩尔折射率: 97.5934 cm^3
• 极化性: 37.838833 Å^3
• 极化表面积: 51.02 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: 1.36
• LOG S: -2.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2