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

• ChemBase编号: 758690
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nc[nH]1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H24N4/c1-14-17(20-13-19-14)12-21-11-5-3-7-16(21)9-8-15-6-2-4-10-18-15/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: IGCRKPBXEYZZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine
• 别名: 2-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.055443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3588603
• LogD (pH = 7.4): 0.49465358
• Log P: 1.8716236
• 摩尔折射率: 85.2246 cm^3
• 极化性: 33.065353 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5