1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 846824
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C21H23FN4O2/c1-14-5-4-10-26-19(22)18(23-20(14)26)21(27)25-12-11-24(13-15(25)2)16-6-8-17(28-3)9-7-16/h4-10,15H,11-13H2,1-3H3
• InChIKey: RWQMKMOFTCZDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 3-fluoro-2-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9658396
• LogD (pH = 7.4): 2.985171
• Log P: 2.985423
• 摩尔折射率: 107.0789 cm^3
• 极化性: 39.306778 Å^3
• 极化表面积: 50.08 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: 1.82
• LOG S: -3.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3