2-(2-ethyl-1H-imidazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 548104
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(ncc1)CC)CC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CCc1nccn1CC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C14H24N4O/c1-3-13-15-6-8-18(13)11-14(19)16-9-12-5-4-7-17(2)10-12/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,16,19)
• InChIKey: OYJMRMNVFYYDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.624025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8241045
• LogD (pH = 7.4): -1.3947309
• Log P: 0.3257328
• 摩尔折射率: 75.9509 cm^3
• 极化性: 29.326687 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5