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

• ChemBase编号: 555613
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)C2CN(C(=O)c3c4c(nc(c3)C)cc(cc4)F)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-10-17(16-6-5-15(22)11-18(16)24-13)21(28)26-8-3-4-14(12-26)19(27)20-23-7-9-25(20)2/h5-7,9-11,14H,3-4,8,12H2,1-2H3
• InChIKey: AZFFHVSKJJIQAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1516345
• LogD (pH = 7.4): 2.1687503
• Log P: 2.168973
• 摩尔折射率: 103.0327 cm^3
• 极化性: 39.758213 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3