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

• ChemBase编号: 503718
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H24N4/c1-3-17-19-13(2)16(20-17)12-21-10-6-15(7-11-21)14-4-8-18-9-5-14/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3,(H,19,20)
• InChIKey: CVXYXVBECRUAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5272412
• LogD (pH = 7.4): 0.7766739
• Log P: 1.7246612
• 摩尔折射率: 85.7208 cm^3
• 极化性: 32.982967 Å^3
• 极化表面积: 44.81 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: 1.93
• LOG S: -0.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4