2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 651257
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(c2ncc(cc2)C)(CCN(CC(=O)N)CC1)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C13H19N3O2/c1-10-2-3-11(15-8-10)13(18)4-6-16(7-5-13)9-12(14)17/h2-3,8,18H,4-7,9H2,1H3,(H2,14,17)
• InChIKey: OFHOWYTTYAZJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.397219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6956726
• LogD (pH = 7.4): -0.56529
• Log P: -0.49088913
• 摩尔折射率: 68.6337 cm^3
• 极化性: 26.713144 Å^3
• 极化表面积: 79.45 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: 2
• Log P: -1.54
• LOG S: -1.01
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3