1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 852428
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C17H17FN4O2/c1-11-10-12(20-24-11)13-6-2-4-8-21(13)17(23)15-16(18)22-9-5-3-7-14(22)19-15/h3,5,7,9-10,13H,2,4,6,8H2,1H3
• InChIKey: ITLYXVQWOIRCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 3-fluoro-2-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9071592
• LogD (pH = 7.4): 1.9072315
• Log P: 1.9072324
• 摩尔折射率: 87.1765 cm^3
• 极化性: 31.701574 Å^3
• 极化表面积: 63.64 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: 0.75
• LOG S: -2.23
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2