4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyridine

• ChemBase编号: 700336
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O/c1-11-9-14(10-12(2)19-11)16(21)20-7-3-13(4-8-20)15-17-5-6-18-15/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: VBRVPHLAVAWSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyridine
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,6-dimethylpyridine
• 别名: 4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,6-dimethylpyridine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25089172
• LogD (pH = 7.4): 0.54435074
• Log P: 0.59060305
• 摩尔折射率: 81.1476 cm^3
• 极化性: 30.682323 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 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: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2