5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-2-(piperidin-1-yl)pyridine

• ChemBase编号: 634143
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc2c([nH]1)CCNC2)c1cnc(N2CCCCC2)cc1
• Canonical SMILES: C1CCN(CC1)c1ccc(cn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H21N5/c1-2-8-21(9-3-1)15-5-4-12(10-18-15)16-19-13-6-7-17-11-14(13)20-16/h4-5,10,17H,1-3,6-9,11H2,(H,19,20)
• InChIKey: HXUCHSBOUXIZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-2-(piperidin-1-yl)pyridine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-2-(piperidin-1-yl)pyridine
• 别名: 2-(6-piperidin-1-ylpyridin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.163574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1839406
• LogD (pH = 7.4): 0.74787986
• Log P: 1.58575
• 摩尔折射率: 94.8649 cm^3
• 极化性: 32.37141 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.66
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2