2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 854879
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-8-17-15(10-16(12)20)14(11-25-17)9-18(24)23-6-2-13(3-7-23)19-21-4-5-22-19/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H,21,22)
• InChIKey: AOPIWSYJONFXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0340343
• LogD (pH = 7.4): 2.7570431
• Log P: 2.80229
• 摩尔折射率: 96.86 cm^3
• 极化性: 38.108814 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3