6-[3-(3-hydroxypiperidin-1-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 360506
• 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)CCCN1CC(O)CCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCN1CCCC(C1)O
• InChI: InChI=1S/C17H20N4O3/c18-10-12-9-14-15(19-16(12)23)4-8-21(17(14)24)7-2-6-20-5-1-3-13(22)11-20/h4,8-9,13,22H,1-3,5-7,11H2,(H,19,23)
• InChIKey: WKHATBRHMDBZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-hydroxypiperidin-1-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(3-hydroxypiperidin-1-yl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(3-hydroxypiperidin-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: 9.10361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1791315
• LogD (pH = 7.4): -2.4994054
• Log P: -1.6309639
• 摩尔折射率: 91.0513 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: -1.46
• LOG S: -1.92
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4