5-ethyl-2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 689156
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)CC1N(C)CCCC1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CC1CCCCN1C
• InChI: InChI=1S/C17H24N4/c1-3-14-7-8-16(19-12-14)17-18-9-11-21(17)13-15-6-4-5-10-20(15)2/h7-9,11-12,15H,3-6,10,13H2,1-2H3
• InChIKey: KOWJZYLKMWSTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[(1-methylpiperidin-2-yl)methyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.122085996
• LogD (pH = 7.4): 1.3825461
• Log P: 3.1581678
• 摩尔折射率: 95.9557 cm^3
• 极化性: 33.757362 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.42
• LOG S: -2.33
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4