[1-(4-fluorophenyl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 476902
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(c1ccc(cc1)F)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H27FN4O2/c1-3-19(17-6-8-18(24)9-7-17)25-15-20-21(23(29)27-11-13-30-14-12-27)26-22-16(2)5-4-10-28(20)22/h4-10,19,25H,3,11-15H2,1-2H3
• InChIKey: OHPKUWSWBYJNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(4-fluorophenyl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(4-fluorophenyl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

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: 2.19
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46285272
• LogD (pH = 7.4): 2.1955664
• Log P: 3.0229356
• 摩尔折射率: 115.4492 cm^3
• 极化性: 43.365967 Å^3
• 极化表面积: 58.87 Å^2