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

• ChemBase编号: 486871
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C20H21FN4O/c1-13-11-17(16-4-3-15(21)12-18(16)23-13)20(26)25-8-5-14(6-9-25)19-22-7-10-24(19)2/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3
• InChIKey: CODBZLDZUXRYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.503897
• LogD (pH = 7.4): 2.16829
• Log P: 2.200938
• 摩尔折射率: 97.7474 cm^3
• 极化性: 37.838924 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: 1.31
• LOG S: -2.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2