1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-phenylpiperazine

• ChemBase编号: 776732
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c1-13-6-5-9-16-22-17(18(20)24(13)16)19(25)23-11-10-21-15(12-23)14-7-3-2-4-8-14/h2-9,15,21H,10-12H2,1H3
• InChIKey: YSLWFZNJMZAQKX-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-phenylpiperazine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-phenylpiperazine
• 别名: 3-fluoro-5-methyl-2-[(3-phenylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21645534
• LogD (pH = 7.4): 1.7063948
• Log P: 1.9227314
• 摩尔折射率: 94.795 cm^3
• 极化性: 35.31069 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.83
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2