2-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 421957
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(n(ccn1)CC)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H24N4/c1-3-21-12-9-18-17(21)15-7-10-20(11-8-15)13-16-6-4-5-14(2)19-16/h4-6,9,12,15H,3,7-8,10-11,13H2,1-2H3
• InChIKey: VEUAMDJDWOIYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[4-(1-ethylimidazol-2-yl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: 2-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-6-methylpyridine

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9656351
• LogD (pH = 7.4): 1.2133583
• Log P: 1.7645931
• 摩尔折射率: 85.3501 cm^3
• 极化性: 32.980347 Å^3

Provided by Chembridge

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -0.15