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

• ChemBase编号: 321231
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(c(CC(=O)N3C(CCN4CCOCC4)CCCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H30N4O2/c1-17-5-4-9-25-19(16-22-21(17)25)15-20(26)24-8-3-2-6-18(24)7-10-23-11-13-27-14-12-23/h4-5,9,16,18H,2-3,6-8,10-15H2,1H3
• InChIKey: XNDNGQITGCISAQ-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-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 8-methyl-3-(2-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)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): -1.1690191
• LogD (pH = 7.4): 1.0099462
• Log P: 1.2413667
• 摩尔折射率: 107.5495 cm^3
• 极化性: 40.95738 Å^3
• 极化表面积: 50.08 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: 1.74
• LOG S: -3.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5