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

• ChemBase编号: 577469
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H25N5/c1-15-6-5-7-18-21(15)25-22(24-18)17-9-12-26(13-10-17)14-19-20-8-3-4-11-27(20)16(2)23-19/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: QDXDMCBAGNCQKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23212917
• LogD (pH = 7.4): 1.78495
• Log P: 2.7497854
• 摩尔折射率: 108.9865 cm^3
• 极化性: 43.23236 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: 3.14
• LOG S: -4.61
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3