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

• ChemBase编号: 658597
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C18H22N4O3/c19-11-13-10-15-16(20-17(13)24)5-9-22(18(15)25)8-3-7-21-6-2-1-4-14(21)12-23/h5,9-10,14,23H,1-4,6-8,12H2,(H,20,24)
• InChIKey: PCKPWKIVRCMGBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.62562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8829143
• LogD (pH = 7.4): -2.3034844
• Log P: -1.295264
• 摩尔折射率: 95.6523 cm^3
• 极化性: 35.409657 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.99
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5