1-{3-oxo-3-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidin-2-one

• ChemBase编号: 714280
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12C(N(C(=O)CCN3C(=O)CCCC3)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCN1CCCCC1=O
• InChI: InChI=1S/C19H23N5O2/c25-16-3-1-2-10-23(16)11-7-17(26)24-12-6-15-18(22-13-21-15)19(24)14-4-8-20-9-5-14/h4-5,8-9,13,19H,1-3,6-7,10-12H2,(H,21,22)
• InChIKey: YXFZETBFWRHFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidin-2-one
• IUPAC传统名: 1-{3-oxo-3-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}piperidin-2-one
• 别名: 1-[3-oxo-3-(4-pyridin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.332717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9646533
• LogD (pH = 7.4): -0.43147856
• Log P: -0.41853887
• 摩尔折射率: 96.6989 cm^3
• 极化性: 37.064682 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.54
• LOG S: -1.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4