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

• ChemBase编号: 708167
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H18N6O2/c18-8-14-4-3-12(9-21-14)17(25)23-6-1-2-13(10-23)16-20-5-7-22(16)11-15(19)24/h3-5,7,9,13H,1-2,6,10-11H2,(H2,19,24)
• InChIKey: NPIZIVHRUACYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0090476
• LogD (pH = 7.4): -0.40419298
• Log P: -0.37956658
• 摩尔折射率: 89.9637 cm^3
• 极化性: 33.933926 Å^3
• 极化表面积: 117.9 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: 1
• Log P: -1.85
• LOG S: -1.66
• 极化表面积: 117.9 Å^2
• 可自由旋转的化学键: 4