2-(4-fluorophenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azetidine

• ChemBase编号: 595913
• 分子式: C18H18FN3
• 平均质量: 295.3540232
• 单一同位素质量: 295.14847581
• SMILES: c1(nc(n2c1cccc2)C)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C18H18FN3/c1-13-20-16(18-4-2-3-10-22(13)18)12-21-11-9-17(21)14-5-7-15(19)8-6-14/h2-8,10,17H,9,11-12H2,1H3
• InChIKey: PCKOBNGFGONWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azetidine
• 别名: 1-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8234477
• LogD (pH = 7.4): 1.9006696
• Log P: 2.372716
• 摩尔折射率: 86.1935 cm^3
• 极化性: 33.12575 Å^3
• 极化表面积: 20.54 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.15
• 极化表面积: 20.54 Å^2
• 可自由旋转的化学键: 3