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

• ChemBase编号: 855920
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1c1noc(c1)C)C
• InChI: InChI=1S/C20H20FN3O2/c1-12-9-16(15-7-6-14(21)11-17(15)22-12)20(25)24-8-4-3-5-19(24)18-10-13(2)26-23-18/h6-7,9-11,19H,3-5,8H2,1-2H3
• InChIKey: JJQISLSBVQKGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(5-methyl-3-isoxazolyl)-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): 3.1342366
• LogD (pH = 7.4): 3.1353252
• Log P: 3.1353393
• 摩尔折射率: 96.2284 cm^3
• 极化性: 37.018536 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2