5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 828554
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H22FN5/c1-14-23-19(20-4-2-3-9-27(14)20)13-26-10-7-15(8-11-26)21-24-17-6-5-16(22)12-18(17)25-21/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: QKJYTRYPAZFOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.459143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42047197
• LogD (pH = 7.4): 1.4335034
• Log P: 2.379066
• 摩尔折射率: 104.1617 cm^3
• 极化性: 41.05378 Å^3
• 极化表面积: 49.22 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: 1
• Log P: 2.88
• LOG S: -4.41
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3