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

• ChemBase编号: 852844
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCOc2ccccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c20-17(24)14-23-11-9-21-19(23)15-5-4-10-22(13-15)18(25)8-12-26-16-6-2-1-3-7-16/h1-3,6-7,9,11,15H,4-5,8,10,12-14H2,(H2,20,24)
• InChIKey: KBYONIMJUYSHGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13358161
• LogD (pH = 7.4): 0.47127455
• Log P: 0.49590123
• 摩尔折射率: 96.762 cm^3
• 极化性: 37.533882 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7