2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 732200
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12n(c(CC(=O)N3CCC(CC3)OCc3cnccc3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-16-4-3-9-25-18(14-23-21(16)25)12-20(26)24-10-6-19(7-11-24)27-15-17-5-2-8-22-13-17/h2-5,8-9,13-14,19H,6-7,10-12,15H2,1H3
• InChIKey: BZICPFFGKBNJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.084694214
• LogD (pH = 7.4): 0.8869947
• Log P: 0.93911654
• 摩尔折射率: 104.7095 cm^3
• 极化性: 39.642406 Å^3
• 极化表面积: 59.73 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: 1.77
• LOG S: -2.07
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5