1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 440023
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H17FN4O3/c1-12-4-5-14-20-15(16(19)23(14)11-12)18(25)22-8-6-21(7-9-22)17(24)13-3-2-10-26-13/h2-5,10-11H,6-9H2,1H3
• InChIKey: MPEQZEBSOSBDAA-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}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(furan-2-carbonyl)piperazine
• 别名: 3-fluoro-2-{[4-(2-furoyl)piperazin-1-yl]carbonyl}-6-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): 0.97656894
• LogD (pH = 7.4): 0.9767128
• Log P: 0.9767147
• 摩尔折射率: 93.031 cm^3
• 极化性: 33.634384 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 2