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

• ChemBase编号: 365270
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H23N5/c1-2-7-18-14(3-1)11-21-8-4-15(5-9-21)22-10-6-16-17(12-22)20-13-19-16/h1-3,7,13,15H,4-6,8-12H2,(H,19,20)
• InChIKey: GHFRQMDHZPYYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1755865
• LogD (pH = 7.4): -0.59950596
• Log P: 0.22391132
• 摩尔折射率: 87.7154 cm^3
• 极化性: 33.928318 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: 0.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3