1-ethyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 533549
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-3-23-12-14-24(15-13-23)16-18-19(21(27)25-9-5-4-6-10-25)22-20-17(2)8-7-11-26(18)20/h7-8,11H,3-6,9-10,12-16H2,1-2H3
• InChIKey: JONIFJZZPPBPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 3-[(4-ethylpiperazin-1-yl)methyl]-8-methyl-2-(piperidin-1-ylcarbonyl)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): -0.737283
• LogD (pH = 7.4): 1.038472
• Log P: 1.8725051
• 摩尔折射率: 110.8383 cm^3
• 极化性: 41.58182 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4