2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 554071
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(OCC3)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H22N4O3/c20-17(24)12-23-9-6-21-18(23)13-3-7-22(8-4-13)19(25)15-1-2-16-14(11-15)5-10-26-16/h1-2,6,9,11,13H,3-5,7-8,10,12H2,(H2,20,24)
• InChIKey: RCLUNUUHVJLAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.600241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3211253
• LogD (pH = 7.4): 0.2963494
• Log P: 0.32246912
• 摩尔折射率: 96.6978 cm^3
• 极化性: 36.522293 Å^3
• 极化表面积: 90.45 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: -0.2
• LOG S: -2.92
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4