2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 612761
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H25N3O2/c1-3-15-4-5-19-18(12-15)17(14-26-19)13-20(25)24-9-6-16(7-10-24)21-22-8-11-23(21)2/h4-5,8,11-12,14,16H,3,6-7,9-10,13H2,1-2H3
• InChIKey: CUXPPSLPQOQOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1706
• LogD (pH = 7.4): 2.8338566
• Log P: 2.8664901
• 摩尔折射率: 101.5529 cm^3
• 极化性: 39.848907 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4