2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 477938
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C13H19N3O3/c1-9-2-3-10(11(14)18)12(15-9)16-6-4-13(19,8-17)5-7-16/h2-3,17,19H,4-8H2,1H3,(H2,14,18)
• InChIKey: SEHYDUIASDCIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.611749
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.555593
• LogD (pH = 7.4): -1.0221738
• Log P: -1.0081885
• 摩尔折射率: 72.2193 cm^3
• 极化性: 26.78464 Å^3
• 极化表面积: 99.68 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: 4
• 质子供体: 3
• Log P: -0.77
• LOG S: -1.79
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3