5-ethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 367755
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(n(ccn1)C)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H24N4/c1-3-14-4-5-16(19-12-14)13-21-9-6-15(7-10-21)17-18-8-11-20(17)2/h4-5,8,11-12,15H,3,6-7,9-10,13H2,1-2H3
• InChIKey: PXCJMJCGBNCXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}pyridine
• 别名: 5-ethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38716605
• LogD (pH = 7.4): 1.7461108
• Log P: 2.234405
• 摩尔折射率: 85.6522 cm^3
• 极化性: 32.979492 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: 1.39
• LOG S: -0.15
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4