N-{3-hydroxy-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}acetamide

• ChemBase编号: 793354
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(C(NC(=O)C)CO)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OCC(C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)NC(=O)C
• InChI: InChI=1S/C16H23N3O4/c1-11-3-4-14(17-9-11)16(23)5-7-19(8-6-16)15(22)13(10-20)18-12(2)21/h3-4,9,13,20,23H,5-8,10H2,1-2H3,(H,18,21)
• InChIKey: MPTDYBXOICOVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{3-hydroxy-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}acetamide
• 别名: N-{1-(hydroxymethyl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.992682
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6370546
• LogD (pH = 7.4): -1.5202074
• Log P: -1.5184644
• 摩尔折射率: 83.8392 cm^3
• 极化性: 32.594944 Å^3
• 极化表面积: 102.76 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: 3
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4