5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylpyridine

• ChemBase编号: 573799
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)cc(c(nc1)C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O/c1-4-21-10-7-19-17(21)15-5-8-22(9-6-15)18(23)16-11-13(2)14(3)20-12-16/h7,10-12,15H,4-6,8-9H2,1-3H3
• InChIKey: RULAUSDQQOOUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylpyridine
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylpyridine
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,3-dimethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.795284
• LogD (pH = 7.4): 1.5212957
• Log P: 1.5531383
• 摩尔折射率: 91.2426 cm^3
• 极化性: 34.28144 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.86
• LOG S: -2.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3