2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 554801
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-5-3-4-14(17(15)24-2)12-16(22)21-10-6-13(7-11-21)18-19-8-9-20-18/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,20)
• InChIKey: UQISJOMDUZPEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,3-dimethoxyphenyl)acetyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4421022
• LogD (pH = 7.4): 1.1651111
• Log P: 1.210358
• 摩尔折射率: 91.0993 cm^3
• 极化性: 35.149914 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5