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

• ChemBase编号: 736579
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5/c1-16-23-20(21-10-4-5-12-27(16)21)15-26-11-6-7-17(14-26)13-22-24-18-8-2-3-9-19(18)25-22/h2-5,8-10,12,17H,6-7,11,13-15H2,1H3,(H,24,25)
• InChIKey: DTYOXKYZWSFLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6561696
• LogD (pH = 7.4): 1.2959015
• Log P: 2.5029194
• 摩尔折射率: 108.4434 cm^3
• 极化性: 43.31375 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4