[1-(4-fluorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 629817
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1ccc(cc1)F)C)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C(NCc1c(nc2n1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H23FN4O2/c1-15(16-5-7-17(22)8-6-16)23-14-18-20(21(27)25-10-12-28-13-11-25)24-19-4-2-3-9-26(18)19/h2-9,15,23H,10-14H2,1H3
• InChIKey: LQGLPHBNBBKQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(4-fluorophenyl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(4-fluorophenyl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 极化性: 39.768112 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42515147
• LogD (pH = 7.4): 1.3069637
• Log P: 1.9869918
• 摩尔折射率: 105.884 cm^3

Provided by Chembridge

• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.59