1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-methylphenoxy)piperidine

• ChemBase编号: 451211
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C21H22FN3O2/c1-14-5-3-7-17(13-14)27-16-9-11-24(12-10-16)21(26)19-20(22)25-15(2)6-4-8-18(25)23-19/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: IBZHWMUJAQGEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-methylphenoxy)piperidine
• 别名: 3-fluoro-5-methyl-2-{[4-(3-methylphenoxy)-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): 2.8399718
• LogD (pH = 7.4): 2.8400512
• Log P: 2.8400521
• 摩尔折射率: 102.7822 cm^3
• 极化性: 38.081173 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3