N-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 682716
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H23N5O/c1-3-21(2)17(23)13-6-7-15(20-11-13)22-10-4-5-14(12-22)16-18-8-9-19-16/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,18,19)
• InChIKey: GEMJBORKAXVLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.472276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.488447
• LogD (pH = 7.4): 1.3879689
• Log P: 1.5430795
• 摩尔折射率: 91.3013 cm^3
• 极化性: 33.741238 Å^3
• 极化表面积: 65.12 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: 0.16
• LOG S: -2.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4