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

• ChemBase编号: 660258
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H24FN5O/c1-14-6-7-17-23-18(19(21)26(17)13-14)20(27)25-10-4-3-5-16(25)8-11-24-12-9-22-15(24)2/h6-7,9,12-13,16H,3-5,8,10-11H2,1-2H3
• InChIKey: ROGDMNRWSDUKDD-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-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 3-fluoro-6-methyl-2-({2-[2-(2-methyl-1H-imidazol-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): 0.9753487
• LogD (pH = 7.4): 1.7434181
• Log P: 1.9883642
• 摩尔折射率: 102.7071 cm^3
• 极化性: 37.915913 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: 1.23
• LOG S: -2.94
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4