2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 528950
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12n(c(CC(=O)N3C(c4ncccc4)CCCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H22N4O/c1-15-7-6-12-23-16(14-22-20(15)23)13-19(25)24-11-5-3-9-18(24)17-8-2-4-10-21-17/h2,4,6-8,10,12,14,18H,3,5,9,11,13H2,1H3
• InChIKey: GQDPVWKOPKLBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}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): 1.3131797
• LogD (pH = 7.4): 2.0702457
• Log P: 2.1217248
• 摩尔折射率: 97.5991 cm^3
• 极化性: 37.109814 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.16
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3