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

• ChemBase编号: 596819
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5/c1-15-22-19(20-10-4-5-12-26(15)20)14-25-11-6-7-16(13-25)21-23-17-8-2-3-9-18(17)24-21/h2-5,8-10,12,16H,6-7,11,13-14H2,1H3,(H,23,24)
• InChIKey: QMXQDBYRDYLBOW-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]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.281929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37413794
• LogD (pH = 7.4): 1.3239341
• Log P: 2.3922715
• 摩尔折射率: 103.7913 cm^3
• 极化性: 41.466537 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: 2.77
• LOG S: -4.19
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3