3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 576175
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)C2CN(C(=O)CCc3nc4n(c3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-23-12-9-21-20(23)19(27)15-5-4-11-25(13-15)18(26)8-7-16-14-24-10-3-2-6-17(24)22-16/h2-3,6,9-10,12,14-15H,4-5,7-8,11,13H2,1H3
• InChIKey: FFVQYBMBUUQMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: [1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.694251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06663187
• LogD (pH = 7.4): 0.7946197
• Log P: 0.82219994
• 摩尔折射率: 102.4105 cm^3
• 极化性: 38.5845 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5