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

• ChemBase编号: 349808
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2n(cnc2)C)CCCC1
• Canonical SMILES: Cn1cncc1CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-21-12-18-10-13(21)11-22-9-5-4-8-16(22)17-19-14-6-2-3-7-15(14)20-17/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: VFZOLUZKQUCSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9860147
• LogD (pH = 7.4): 1.9844912
• Log P: 2.0860698
• 摩尔折射率: 87.0671 cm^3
• 极化性: 34.683716 Å^3
• 极化表面积: 49.74 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: 1.28
• LOG S: -1.44
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3