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

• ChemBase编号: 677686
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C2CN(C(=O)CCc3nc4n(c3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-22-12-9-20-19(22)15-5-4-11-24(13-15)18(25)8-7-16-14-23-10-3-2-6-17(23)21-16/h2-3,6,9-10,12,14-15H,4-5,7-8,11,13H2,1H3
• InChIKey: SIZNOGWVVASZCC-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-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}imidazo[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): -0.41168877
• LogD (pH = 7.4): 0.9519156
• Log P: 1.0100722
• 摩尔折射率: 96.9712 cm^3
• 极化性: 36.665516 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4