4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 410447
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1cc(ncc1)OC
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C13H18N2O4/c1-19-11-8-10(2-5-14-11)12(17)15-6-3-13(18,9-16)4-7-15/h2,5,8,16,18H,3-4,6-7,9H2,1H3
• InChIKey: HFQFLLZBDBDHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2-methoxypyridine-4-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(2-methoxyisonicotinoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9579471
• LogD (pH = 7.4): -0.9579221
• Log P: -0.9579216
• 摩尔折射率: 69.4558 cm^3
• 极化性: 26.418938 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.92
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3