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

• ChemBase编号: 480995
• 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)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-7-17-15(9-16(12)20)14(11-25-17)8-18(24)23-6-2-3-13(10-23)19-21-4-5-22-19/h4-5,7,9,11,13H,2-3,6,8,10H2,1H3,(H,21,22)
• InChIKey: CTZZLIMXAXBLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2021763
• LogD (pH = 7.4): 2.9154708
• Log P: 2.9581974
• 摩尔折射率: 96.706 cm^3
• 极化性: 38.108727 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: 2.9
• LOG S: -4.29
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3