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

• ChemBase编号: 323988
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12n(c(CC(=O)N3CCC(CC3)CCn3nccc3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H25N5O/c1-16-4-2-10-25-18(15-21-20(16)25)14-19(26)23-11-5-17(6-12-23)7-13-24-9-3-8-22-24/h2-4,8-10,15,17H,5-7,11-14H2,1H3
• InChIKey: FBQRXOWFBSHVIY-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-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 8-methyl-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-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): 0.74167854
• LogD (pH = 7.4): 1.4847898
• Log P: 1.536088
• 摩尔折射率: 113.6987 cm^3
• 极化性: 38.423367 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5