1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 611522
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H24FN5O/c1-13(2)25-11-9-22-19(25)15-7-5-10-24(12-15)20(27)17-18(21)26-14(3)6-4-8-16(26)23-17/h4,6,8-9,11,13,15H,5,7,10,12H2,1-3H3
• InChIKey: LOZVSMCYYKZTLL-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}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 3-fluoro-2-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methylimidazo[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): 1.446523
• LogD (pH = 7.4): 2.0742714
• Log P: 2.101683
• 摩尔折射率: 102.8586 cm^3
• 极化性: 37.91332 Å^3
• 极化表面积: 55.43 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: 1.39
• LOG S: -3.08
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3