6-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 438884
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H20N4O3/c18-10-12-9-14-15(19-16(12)23)4-6-21(17(14)24)8-7-20-5-2-1-3-13(20)11-22/h4,6,9,13,22H,1-3,5,7-8,11H2,(H,19,23)
• InChIKey: IJGVQXRQNNWTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.9412155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4222047
• LogD (pH = 7.4): -1.6616759
• Log P: -1.1302382
• 摩尔折射率: 90.7869 cm^3
• 极化性: 33.57561 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.71
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4