2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 731743
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H19N5O3/c17-13(23)10-20-8-6-19-15(20)11-3-2-7-21(9-11)16(24)14-12(22)4-1-5-18-14/h1,4-6,8,11,22H,2-3,7,9-10H2,(H2,17,23)
• InChIKey: QSISOJMSQITXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.572513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5278517
• LogD (pH = 7.4): -0.16720858
• Log P: -0.07970755
• 摩尔折射率: 86.223 cm^3
• 极化性: 32.72705 Å^3
• 极化表面积: 114.34 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: 2
• Log P: -0.91
• LOG S: -2.13
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 4