3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(oxan-4-yl)piperidine

• ChemBase编号: 601021
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CN(C3CCOCC3)CCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(21-7-3-15-16(11-21)19-12-18-15)13-2-1-6-20(10-13)14-4-8-23-9-5-14/h12-14H,1-11H2,(H,18,19)
• InChIKey: TVRWVZOGVSDSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-{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-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.445891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4531784
• LogD (pH = 7.4): -2.9696453
• Log P: -0.56055367
• 摩尔折射率: 88.6498 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: 1.73
• LOG S: -3.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2