4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(oxan-4-yl)piperidine

• ChemBase编号: 677485
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCN(CC2)C2CCOCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(21-8-3-15-16(11-21)19-12-18-15)13-1-6-20(7-2-13)14-4-9-23-10-5-14/h12-14H,1-11H2,(H,18,19)
• InChIKey: UDBGVPGWFBYDKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6520467
• LogD (pH = 7.4): -2.916834
• Log P: -0.7164611
• 摩尔折射率: 88.8038 cm^3
• 极化性: 34.173397 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2