2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 566938
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H21N5O/c1-2-13-16-7-9-19(13)11-14(21)20-8-3-4-12(10-20)15-17-5-6-18-15/h5-7,9,12H,2-4,8,10-11H2,1H3,(H,17,18)
• InChIKey: KAQALTULCLBMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2878178
• LogD (pH = 7.4): 0.2326641
• Log P: 0.45064962
• 摩尔折射率: 79.715 cm^3
• 极化性: 30.536757 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.0
• LOG S: -2.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4