2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 521081
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cnc(cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-4-5-13(9-20-12)17(24)22-7-2-3-14(10-22)16-19-6-8-21(16)11-15(18)23/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,18,23)
• InChIKey: VERVGQDDNYUIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(6-methylpyridin-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.367306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1483244
• LogD (pH = 7.4): -0.51514363
• Log P: -0.4901429
• 摩尔折射率: 89.2056 cm^3
• 极化性: 33.835747 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.71
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4