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

• ChemBase编号: 448598
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(C(=O)N)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: NC(=O)C(N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C14H21N3O2/c1-10-3-4-12(16-9-10)14(19)5-7-17(8-6-14)11(2)13(15)18/h3-4,9,11,19H,5-8H2,1-2H3,(H2,15,18)
• InChIKey: QPVQKUASZLSVHF-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]propanamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.397317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3919655
• LogD (pH = 7.4): -0.054410268
• Log P: 0.077875115
• 摩尔折射率: 73.1276 cm^3
• 极化性: 28.551453 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: -1.19
• LOG S: -1.42
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3