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

• ChemBase编号: 740515
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c12nc[nH]c2CCNC1C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H24N4O/c1-19-9-8-18-6-3-11(4-7-18)13-14-12(2-5-15-13)16-10-17-14/h10-11,13,15H,2-9H2,1H3,(H,16,17)
• InChIKey: RHOQKOMSOQQCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.001945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9035187
• LogD (pH = 7.4): -2.7311554
• Log P: -0.12182767
• 摩尔折射率: 76.094 cm^3
• 极化性: 29.60449 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: 0.04
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4