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

• ChemBase编号: 487740
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H24N4O/c1-23-16-4-2-14(3-5-16)21-9-6-15(7-10-21)22-11-8-17-18(12-22)20-13-19-17/h2-5,13,15H,6-12H2,1H3,(H,19,20)
• InChIKey: CLUFBZHKEZUDSK-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-5-yl}-1-(4-methoxyphenyl)piperidine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-(4-methoxyphenyl)piperidine
• 别名: 5-[1-(4-methoxyphenyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60752493
• LogD (pH = 7.4): 0.8674523
• Log P: 1.3690877
• 摩尔折射率: 92.7436 cm^3
• 极化性: 35.11364 Å^3
• 极化表面积: 44.39 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: 1.53
• LOG S: -1.78
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3