7-fluoro-2-methyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]quinoline

• ChemBase编号: 693965
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C20H19FN4O2/c1-13-11-17(16-4-3-14(21)12-18(16)24-13)19(26)25-9-5-15(6-10-25)27-20-22-7-2-8-23-20/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3
• InChIKey: NLLJGEHQGMHING-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1092913
• LogD (pH = 7.4): 2.1104372
• Log P: 2.110452
• 摩尔折射率: 98.2535 cm^3
• 极化性: 38.173214 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3