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

• ChemBase编号: 740984
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H20FN5O2/c1-12-5-6-14-22-15(17(20)25(14)10-12)19(27)24-8-3-4-13(11-24)16(26)18-21-7-9-23(18)2/h5-7,9-10,13H,3-4,8,11H2,1-2H3
• InChIKey: SYHWRZMQKOGFPS-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}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.437951
• LogD (pH = 7.4): 1.4540776
• Log P: 1.4542878
• 摩尔折射率: 99.022 cm^3
• 极化性: 36.19209 Å^3
• 极化表面积: 72.5 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.46
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3