7-fluoro-2-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 578923
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nc(no1)C)C1N(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1c1onc(n1)C)C
• InChI: InChI=1S/C19H19FN4O2/c1-11-9-15(14-7-6-13(20)10-16(14)21-11)19(25)24-8-4-3-5-17(24)18-22-12(2)23-26-18/h6-7,9-10,17H,3-5,8H2,1-2H3
• InChIKey: ADVRNMNEDPANEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9175565
• LogD (pH = 7.4): 2.9186347
• Log P: 2.9186485
• 摩尔折射率: 94.7264 cm^3
• 极化性: 36.16529 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2