1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 438995
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H22FN5O/c1-14-6-7-16-22-17(18(20)25(16)13-14)19(26)24-11-3-2-5-15(24)8-12-23-10-4-9-21-23/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3
• InChIKey: QXYSBBSQQDCNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 3-fluoro-6-methyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.187672
• LogD (pH = 7.4): 2.18795
• Log P: 2.1879535
• 摩尔折射率: 109.3183 cm^3
• 极化性: 36.15178 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.09
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4