2-(4-fluorophenyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 385789
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)C(N2CCCCC2)c2ccc(cc2)F)Cc2n(cnc2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCn2c(C1)cnc2)N1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-16-6-4-15(5-7-16)18(22-8-2-1-3-9-22)19(25)23-10-11-24-14-21-12-17(24)13-23/h4-7,12,14,18H,1-3,8-11,13H2
• InChIKey: GXEGCDYBHDQNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(piperidin-1-yl)ethanone
• 别名: 7-[(4-fluorophenyl)(piperidin-1-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30152974
• LogD (pH = 7.4): 1.5939989
• Log P: 1.8162152
• 摩尔折射率: 94.7772 cm^3
• 极化性: 36.085526 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3