4-(hydroxymethyl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-4-ol

• ChemBase编号: 736435
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(C(=O)N2CCC(CC2)(O)CO)ccc2c1nccc2
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C15H17N3O3/c19-10-15(21)5-8-18(9-6-15)14(20)12-4-3-11-2-1-7-16-13(11)17-12/h1-4,7,19,21H,5-6,8-10H2
• InChIKey: NOWLWIKWAMIAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(1,8-naphthyridin-2-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52620053
• LogD (pH = 7.4): -0.52619857
• Log P: -0.5261983
• 摩尔折射率: 77.8012 cm^3
• 极化性: 29.794044 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.32
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2